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<a href="pearl-fitfuncs_8ipf.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a id="l00001" name="l00001"></a><span class="lineno"> 1</span><span class="preprocessor">#pragma TextEncoding = &quot;UTF-8&quot;</span></div>
<div class="line"><a id="l00002" name="l00002"></a><span class="lineno"> 2</span><span class="preprocessor">#pragma rtGlobals=3 </span><span class="comment">// Use modern global access method and strict wave access.</span></div>
<div class="line"><a id="l00003" name="l00003"></a><span class="lineno"> 3</span><span class="preprocessor">#pragma IgorVersion = 6.2</span></div>
<div class="line"><a id="l00004" name="l00004"></a><span class="lineno"> 4</span><span class="preprocessor">#pragma ModuleName = PearlFitFuncs</span></div>
<div class="line"><a id="l00005" name="l00005"></a><span class="lineno"> 5</span><span class="preprocessor">#pragma version = 1.02</span></div>
<div class="line"><a id="l00006" name="l00006"></a><span class="lineno"> 6</span><span class="preprocessor">#include &quot;mm-physconst&quot;</span></div>
<div class="line"><a id="l00007" name="l00007"></a><span class="lineno"> 7</span> </div>
<div class="line"><a id="l00021" name="l00021"></a><span class="lineno"> 21</span> </div>
<div class="line"><a id="l00026" name="l00026"></a><span class="lineno"> 26</span> </div>
<div class="line"><a id="l00027" name="l00027"></a><span class="lineno"> 27</span> </div>
<div class="line"><a id="l00028" name="l00028"></a><span class="lineno"> 28</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="line"><a id="l00029" name="l00029"></a><span class="lineno"> 29</span><span class="comment">// Gaussian shapes</span></div>
<div class="line"><a id="l00030" name="l00030"></a><span class="lineno"> 30</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="line"><a id="l00031" name="l00031"></a><span class="lineno"> 31</span> </div>
<div class="foldopen" id="foldopen00045" data-start="{" data-end="}">
<div class="line"><a id="l00045" name="l00045"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#aad1418e71830c1ec71d7dd62b2ecf9ba"> 45</a></span>threadsafe function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#aad1418e71830c1ec71d7dd62b2ecf9ba">MultiGaussLinBG</a>(w,x) : FitFunc</div>
<div class="line"><a id="l00046" name="l00046"></a><span class="lineno"> 46</span> wave w</div>
<div class="line"><a id="l00047" name="l00047"></a><span class="lineno"> 47</span> variable x</div>
<div class="line"><a id="l00048" name="l00048"></a><span class="lineno"> 48</span> </div>
<div class="line"><a id="l00049" name="l00049"></a><span class="lineno"> 49</span> variable np = numpnts(w)</div>
<div class="line"><a id="l00050" name="l00050"></a><span class="lineno"> 50</span> variable ip</div>
<div class="line"><a id="l00051" name="l00051"></a><span class="lineno"> 51</span> </div>
<div class="line"><a id="l00052" name="l00052"></a><span class="lineno"> 52</span> variable v = w[0] + x * w[1]</div>
<div class="line"><a id="l00053" name="l00053"></a><span class="lineno"> 53</span> for (ip = 2; ip &lt; np; ip += 3)</div>
<div class="line"><a id="l00054" name="l00054"></a><span class="lineno"> 54</span> v += w[ip] * exp( -( (x - w[ip+1]) / w[ip+2] )^2 )</div>
<div class="line"><a id="l00055" name="l00055"></a><span class="lineno"> 55</span> endfor</div>
<div class="line"><a id="l00056" name="l00056"></a><span class="lineno"> 56</span> </div>
<div class="line"><a id="l00057" name="l00057"></a><span class="lineno"> 57</span> <span class="keywordflow">return</span> v</div>
<div class="line"><a id="l00058" name="l00058"></a><span class="lineno"> 58</span>end</div>
</div>
<div class="line"><a id="l00059" name="l00059"></a><span class="lineno"> 59</span> </div>
<div class="foldopen" id="foldopen00080" data-start="{" data-end="}">
<div class="line"><a id="l00080" name="l00080"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#a2c6547164c0b46efecf4d372ea04c263"> 80</a></span>threadsafe function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a2c6547164c0b46efecf4d372ea04c263">MultiGaussLinBG_AO</a>(pw, yw, xw) : FitFunc</div>
<div class="line"><a id="l00081" name="l00081"></a><span class="lineno"> 81</span> wave pw</div>
<div class="line"><a id="l00082" name="l00082"></a><span class="lineno"> 82</span> wave yw</div>
<div class="line"><a id="l00083" name="l00083"></a><span class="lineno"> 83</span> wave xw</div>
<div class="line"><a id="l00084" name="l00084"></a><span class="lineno"> 84</span> </div>
<div class="line"><a id="l00085" name="l00085"></a><span class="lineno"> 85</span> variable np = numpnts(pw)</div>
<div class="line"><a id="l00086" name="l00086"></a><span class="lineno"> 86</span> variable ip</div>
<div class="line"><a id="l00087" name="l00087"></a><span class="lineno"> 87</span> </div>
<div class="line"><a id="l00088" name="l00088"></a><span class="lineno"> 88</span> yw = pw[0] + xw[p] * pw[1]</div>
<div class="line"><a id="l00089" name="l00089"></a><span class="lineno"> 89</span> <span class="keywordflow">for</span> (ip = 2; ip &lt; np; ip += 3)</div>
<div class="line"><a id="l00090" name="l00090"></a><span class="lineno"> 90</span> yw += pw[ip] * exp( -( (xw[p] - pw[ip+1]) / pw[ip+2] )^2 )</div>
<div class="line"><a id="l00091" name="l00091"></a><span class="lineno"> 91</span> endfor</div>
<div class="line"><a id="l00092" name="l00092"></a><span class="lineno"> 92</span>end</div>
</div>
<div class="line"><a id="l00093" name="l00093"></a><span class="lineno"> 93</span> </div>
<div class="foldopen" id="foldopen00118" data-start="{" data-end="}">
<div class="line"><a id="l00118" name="l00118"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#adb438f665e51a8dd104a37cfead04f27"> 118</a></span>threadsafe function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#adb438f665e51a8dd104a37cfead04f27">DoubletGaussLinBG_AO</a>(pw, yw, xw) : FitFunc</div>
<div class="line"><a id="l00119" name="l00119"></a><span class="lineno"> 119</span> wave pw</div>
<div class="line"><a id="l00120" name="l00120"></a><span class="lineno"> 120</span> wave yw</div>
<div class="line"><a id="l00121" name="l00121"></a><span class="lineno"> 121</span> wave xw</div>
<div class="line"><a id="l00122" name="l00122"></a><span class="lineno"> 122</span> </div>
<div class="line"><a id="l00123" name="l00123"></a><span class="lineno"> 123</span> yw = pw[0] + xw[p] * pw[1]</div>
<div class="line"><a id="l00124" name="l00124"></a><span class="lineno"> 124</span> yw += pw[2] * exp( -( (xw[p] - pw[4] - pw[5] /2) / pw[6] )^2 )</div>
<div class="line"><a id="l00125" name="l00125"></a><span class="lineno"> 125</span> yw += pw[2] * pw[3] * exp( -( (xw[p] - pw[4] + pw[5] /2) / pw[6] / pw[7] )^2 )</div>
<div class="line"><a id="l00126" name="l00126"></a><span class="lineno"> 126</span>end</div>
</div>
<div class="line"><a id="l00127" name="l00127"></a><span class="lineno"> 127</span> </div>
<div class="foldopen" id="foldopen00157" data-start="{" data-end="}">
<div class="line"><a id="l00157" name="l00157"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#aca0bf4ff35794a459e15a3b358dbfa04"> 157</a></span>threadsafe function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#aca0bf4ff35794a459e15a3b358dbfa04">DblDoubletGaussLinBG_AO</a>(pw, yw, xw) : FitFunc</div>
<div class="line"><a id="l00158" name="l00158"></a><span class="lineno"> 158</span> wave pw</div>
<div class="line"><a id="l00159" name="l00159"></a><span class="lineno"> 159</span> wave yw</div>
<div class="line"><a id="l00160" name="l00160"></a><span class="lineno"> 160</span> wave xw</div>
<div class="line"><a id="l00161" name="l00161"></a><span class="lineno"> 161</span> </div>
<div class="line"><a id="l00162" name="l00162"></a><span class="lineno"> 162</span> yw = pw[0] + xw[p] * pw[1]</div>
<div class="line"><a id="l00163" name="l00163"></a><span class="lineno"> 163</span> <span class="comment">// peak 1</span></div>
<div class="line"><a id="l00164" name="l00164"></a><span class="lineno"> 164</span> yw += pw[2] * exp( -( (xw[p] - pw[6]) / pw[9] )^2 )</div>
<div class="line"><a id="l00165" name="l00165"></a><span class="lineno"> 165</span> <span class="comment">// peak 2</span></div>
<div class="line"><a id="l00166" name="l00166"></a><span class="lineno"> 166</span> yw += pw[3] * exp( -( (xw[p] - pw[6] - pw[8]) / pw[10] )^2 )</div>
<div class="line"><a id="l00167" name="l00167"></a><span class="lineno"> 167</span> <span class="comment">// peak 3</span></div>
<div class="line"><a id="l00168" name="l00168"></a><span class="lineno"> 168</span> yw += pw[2] * pw[4] * exp( -( (xw[p] - pw[6] - pw[7]) / pw[9] )^2 )</div>
<div class="line"><a id="l00169" name="l00169"></a><span class="lineno"> 169</span> <span class="comment">// peak 4</span></div>
<div class="line"><a id="l00170" name="l00170"></a><span class="lineno"> 170</span> yw += pw[3] * pw[5] * exp( -( (xw[p] - pw[6] - pw[7] - pw[8]) / pw[10] )^2 )</div>
<div class="line"><a id="l00171" name="l00171"></a><span class="lineno"> 171</span>end</div>
</div>
<div class="line"><a id="l00172" name="l00172"></a><span class="lineno"> 172</span> </div>
<div class="line"><a id="l00173" name="l00173"></a><span class="lineno"> 173</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="line"><a id="l00174" name="l00174"></a><span class="lineno"> 174</span><span class="comment">// Voigt shapes</span></div>
<div class="line"><a id="l00175" name="l00175"></a><span class="lineno"> 175</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="line"><a id="l00176" name="l00176"></a><span class="lineno"> 176</span> </div>
<div class="foldopen" id="foldopen00190" data-start="{" data-end="}">
<div class="line"><a id="l00190" name="l00190"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#a704de4b170620d07b75f2093fe052272"> 190</a></span>threadsafe function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a704de4b170620d07b75f2093fe052272">MultiVoigtLinBG</a>(w,x) : FitFunc</div>
<div class="line"><a id="l00191" name="l00191"></a><span class="lineno"> 191</span> wave w</div>
<div class="line"><a id="l00192" name="l00192"></a><span class="lineno"> 192</span> variable x</div>
<div class="line"><a id="l00193" name="l00193"></a><span class="lineno"> 193</span> </div>
<div class="line"><a id="l00194" name="l00194"></a><span class="lineno"> 194</span> variable np = numpnts(w)</div>
<div class="line"><a id="l00195" name="l00195"></a><span class="lineno"> 195</span> variable ip</div>
<div class="line"><a id="l00196" name="l00196"></a><span class="lineno"> 196</span> </div>
<div class="line"><a id="l00197" name="l00197"></a><span class="lineno"> 197</span> variable v = w[0] + x * w[1]</div>
<div class="line"><a id="l00198" name="l00198"></a><span class="lineno"> 198</span> for (ip = 2; ip &lt; np; ip += 4)</div>
<div class="line"><a id="l00199" name="l00199"></a><span class="lineno"> 199</span> v += w[ip] * VoigtFunc((x - w[ip+1]) / w[ip+2], w[ip+3])</div>
<div class="line"><a id="l00200" name="l00200"></a><span class="lineno"> 200</span> endfor</div>
<div class="line"><a id="l00201" name="l00201"></a><span class="lineno"> 201</span> </div>
<div class="line"><a id="l00202" name="l00202"></a><span class="lineno"> 202</span> <span class="keywordflow">return</span> v</div>
<div class="line"><a id="l00203" name="l00203"></a><span class="lineno"> 203</span>end</div>
</div>
<div class="line"><a id="l00204" name="l00204"></a><span class="lineno"> 204</span> </div>
<div class="foldopen" id="foldopen00224" data-start="{" data-end="}">
<div class="line"><a id="l00224" name="l00224"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#a81da09e30e2800703dd178248f0c55be"> 224</a></span>threadsafe function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a81da09e30e2800703dd178248f0c55be">MultiVoigtLinBG_AO</a>(pw, yw, xw) : FitFunc</div>
<div class="line"><a id="l00225" name="l00225"></a><span class="lineno"> 225</span> wave pw</div>
<div class="line"><a id="l00226" name="l00226"></a><span class="lineno"> 226</span> wave yw</div>
<div class="line"><a id="l00227" name="l00227"></a><span class="lineno"> 227</span> wave xw</div>
<div class="line"><a id="l00228" name="l00228"></a><span class="lineno"> 228</span> </div>
<div class="line"><a id="l00229" name="l00229"></a><span class="lineno"> 229</span> variable np = numpnts(pw)</div>
<div class="line"><a id="l00230" name="l00230"></a><span class="lineno"> 230</span> variable ip</div>
<div class="line"><a id="l00231" name="l00231"></a><span class="lineno"> 231</span> </div>
<div class="line"><a id="l00232" name="l00232"></a><span class="lineno"> 232</span> yw = pw[0] + xw[p] * pw[1]</div>
<div class="line"><a id="l00233" name="l00233"></a><span class="lineno"> 233</span> <span class="keywordflow">for</span> (ip = 2; ip &lt; np; ip += 4)</div>
<div class="line"><a id="l00234" name="l00234"></a><span class="lineno"> 234</span> yw += pw[ip] * VoigtFunc((xw[p] - pw[ip+1]) / pw[ip+2], pw[ip+3])</div>
<div class="line"><a id="l00235" name="l00235"></a><span class="lineno"> 235</span> endfor</div>
<div class="line"><a id="l00236" name="l00236"></a><span class="lineno"> 236</span>end</div>
</div>
<div class="line"><a id="l00237" name="l00237"></a><span class="lineno"> 237</span> </div>
<div class="line"><a id="l00238" name="l00238"></a><span class="lineno"> 238</span> </div>
<div class="line"><a id="l00239" name="l00239"></a><span class="lineno"> 239</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="line"><a id="l00240" name="l00240"></a><span class="lineno"> 240</span><span class="comment">// Doniach-Sunjic shapes</span></div>
<div class="line"><a id="l00241" name="l00241"></a><span class="lineno"> 241</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="line"><a id="l00242" name="l00242"></a><span class="lineno"> 242</span> </div>
<div class="foldopen" id="foldopen00253" data-start="{" data-end="}">
<div class="line"><a id="l00253" name="l00253"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#aaa48428994f8720a12e7237ef43e86ea"> 253</a></span>threadsafe function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#aaa48428994f8720a12e7237ef43e86ea">DoniachSunjic</a>(x, amp, pos, sing, fwhm)</div>
<div class="line"><a id="l00254" name="l00254"></a><span class="lineno"> 254</span> variable x</div>
<div class="line"><a id="l00255" name="l00255"></a><span class="lineno"> 255</span> variable amp</div>
<div class="line"><a id="l00256" name="l00256"></a><span class="lineno"> 256</span> variable pos</div>
<div class="line"><a id="l00257" name="l00257"></a><span class="lineno"> 257</span> variable sing</div>
<div class="line"><a id="l00258" name="l00258"></a><span class="lineno"> 258</span> variable fwhm</div>
<div class="line"><a id="l00259" name="l00259"></a><span class="lineno"> 259</span> </div>
<div class="line"><a id="l00260" name="l00260"></a><span class="lineno"> 260</span> variable nom, denom</div>
<div class="line"><a id="l00261" name="l00261"></a><span class="lineno"> 261</span> nom = cos(pi * sing / 2 + (1 - sing) * atan((x - pos) / fwhm * 2))</div>
<div class="line"><a id="l00262" name="l00262"></a><span class="lineno"> 262</span> denom = ((x - pos)^2 + fwhm^2 / 4)^((1 - sing) / 2)</div>
<div class="line"><a id="l00263" name="l00263"></a><span class="lineno"> 263</span> </div>
<div class="line"><a id="l00264" name="l00264"></a><span class="lineno"> 264</span> <span class="keywordflow">return</span> amp * nom / denom * fwhm / 2</div>
<div class="line"><a id="l00265" name="l00265"></a><span class="lineno"> 265</span>end</div>
</div>
<div class="line"><a id="l00266" name="l00266"></a><span class="lineno"> 266</span> </div>
<div class="foldopen" id="foldopen00280" data-start="{" data-end="}">
<div class="line"><a id="l00280" name="l00280"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#af669aa08d0c32d3647007155f4b7ea3c"> 280</a></span>threadsafe function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#af669aa08d0c32d3647007155f4b7ea3c">MultiDoniachSunjicLinBG</a>(w,x) : FitFunc</div>
<div class="line"><a id="l00281" name="l00281"></a><span class="lineno"> 281</span> wave w</div>
<div class="line"><a id="l00282" name="l00282"></a><span class="lineno"> 282</span> variable x</div>
<div class="line"><a id="l00283" name="l00283"></a><span class="lineno"> 283</span> </div>
<div class="line"><a id="l00284" name="l00284"></a><span class="lineno"> 284</span> variable np = numpnts(w)</div>
<div class="line"><a id="l00285" name="l00285"></a><span class="lineno"> 285</span> variable ip</div>
<div class="line"><a id="l00286" name="l00286"></a><span class="lineno"> 286</span> </div>
<div class="line"><a id="l00287" name="l00287"></a><span class="lineno"> 287</span> variable v = w[0] + x * w[1]</div>
<div class="line"><a id="l00288" name="l00288"></a><span class="lineno"> 288</span> for (ip = 2; ip &lt; np; ip += 4)</div>
<div class="line"><a id="l00289" name="l00289"></a><span class="lineno"> 289</span> v += <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#aaa48428994f8720a12e7237ef43e86ea">DoniachSunjic</a>(x, w[ip], w[ip+1], w[ip+3], w[ip+2])</div>
<div class="line"><a id="l00290" name="l00290"></a><span class="lineno"> 290</span> endfor</div>
<div class="line"><a id="l00291" name="l00291"></a><span class="lineno"> 291</span> </div>
<div class="line"><a id="l00292" name="l00292"></a><span class="lineno"> 292</span> return v</div>
<div class="line"><a id="l00293" name="l00293"></a><span class="lineno"> 293</span>end</div>
</div>
<div class="line"><a id="l00294" name="l00294"></a><span class="lineno"> 294</span> </div>
<div class="line"><a id="l00295" name="l00295"></a><span class="lineno"> 295</span> </div>
<div class="foldopen" id="foldopen00296" data-start="{" data-end="}">
<div class="line"><a id="l00296" name="l00296"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#af62cb65b7444ff60e956a45bd5d0ec27"> 296</a></span>threadsafe function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#af62cb65b7444ff60e956a45bd5d0ec27">ds1_bg</a>(w, x): FitFunc</div>
<div class="line"><a id="l00297" name="l00297"></a><span class="lineno"> 297</span> <span class="comment">// Doniach-Sunjic fit function</span></div>
<div class="line"><a id="l00298" name="l00298"></a><span class="lineno"> 298</span> <span class="comment">// 0 &lt;= sing &lt; 1</span></div>
<div class="line"><a id="l00299" name="l00299"></a><span class="lineno"> 299</span> wave w <span class="comment">// coefficients - see below</span></div>
<div class="line"><a id="l00300" name="l00300"></a><span class="lineno"> 300</span> variable x <span class="comment">// independent variable</span></div>
<div class="line"><a id="l00301" name="l00301"></a><span class="lineno"> 301</span> </div>
<div class="line"><a id="l00302" name="l00302"></a><span class="lineno"> 302</span> <span class="comment">//CurveFitDialog/ These comments were created by the Curve Fitting dialog. Altering them will</span></div>
<div class="line"><a id="l00303" name="l00303"></a><span class="lineno"> 303</span> <span class="comment">//CurveFitDialog/ make the function less convenient to work with in the Curve Fitting dialog.</span></div>
<div class="line"><a id="l00304" name="l00304"></a><span class="lineno"> 304</span> <span class="comment">//CurveFitDialog/ Equation:</span></div>
<div class="line"><a id="l00305" name="l00305"></a><span class="lineno"> 305</span> <span class="comment">//CurveFitDialog/ f(x) = DoniachSunjic(x, amp, pos, sing, fwhm) + bg</span></div>
<div class="line"><a id="l00306" name="l00306"></a><span class="lineno"> 306</span> <span class="comment">//CurveFitDialog/ End of Equation</span></div>
<div class="line"><a id="l00307" name="l00307"></a><span class="lineno"> 307</span> <span class="comment">//CurveFitDialog/ Independent Variables 1</span></div>
<div class="line"><a id="l00308" name="l00308"></a><span class="lineno"> 308</span> <span class="comment">//CurveFitDialog/ x</span></div>
<div class="line"><a id="l00309" name="l00309"></a><span class="lineno"> 309</span> <span class="comment">//CurveFitDialog/ Coefficients 5</span></div>
<div class="line"><a id="l00310" name="l00310"></a><span class="lineno"> 310</span> <span class="comment">//CurveFitDialog/ w[0] = bg</span></div>
<div class="line"><a id="l00311" name="l00311"></a><span class="lineno"> 311</span> <span class="comment">//CurveFitDialog/ w[1] = amp</span></div>
<div class="line"><a id="l00312" name="l00312"></a><span class="lineno"> 312</span> <span class="comment">//CurveFitDialog/ w[2] = pos</span></div>
<div class="line"><a id="l00313" name="l00313"></a><span class="lineno"> 313</span> <span class="comment">//CurveFitDialog/ w[3] = sing</span></div>
<div class="line"><a id="l00314" name="l00314"></a><span class="lineno"> 314</span> <span class="comment">//CurveFitDialog/ w[4] = FWHM</span></div>
<div class="line"><a id="l00315" name="l00315"></a><span class="lineno"> 315</span> </div>
<div class="line"><a id="l00316" name="l00316"></a><span class="lineno"> 316</span> return <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#aaa48428994f8720a12e7237ef43e86ea">DoniachSunjic</a>(x, w[1], w[2], w[3], w[4]) + w[0] </div>
<div class="line"><a id="l00317" name="l00317"></a><span class="lineno"> 317</span>end</div>
</div>
<div class="line"><a id="l00318" name="l00318"></a><span class="lineno"> 318</span> </div>
<div class="foldopen" id="foldopen00319" data-start="{" data-end="}">
<div class="line"><a id="l00319" name="l00319"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#a1e729418252bf0d05ea6ec5cbd65b834"> 319</a></span>threadsafe function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a1e729418252bf0d05ea6ec5cbd65b834">ds2_bg</a>(w,x) : FitFunc</div>
<div class="line"><a id="l00320" name="l00320"></a><span class="lineno"> 320</span> Wave w</div>
<div class="line"><a id="l00321" name="l00321"></a><span class="lineno"> 321</span> Variable x</div>
<div class="line"><a id="l00322" name="l00322"></a><span class="lineno"> 322</span> </div>
<div class="line"><a id="l00323" name="l00323"></a><span class="lineno"> 323</span> <span class="comment">//CurveFitDialog/ These comments were created by the Curve Fitting dialog. Altering them will</span></div>
<div class="line"><a id="l00324" name="l00324"></a><span class="lineno"> 324</span> <span class="comment">//CurveFitDialog/ make the function less convenient to work with in the Curve Fitting dialog.</span></div>
<div class="line"><a id="l00325" name="l00325"></a><span class="lineno"> 325</span> <span class="comment">//CurveFitDialog/ Equation:</span></div>
<div class="line"><a id="l00326" name="l00326"></a><span class="lineno"> 326</span> <span class="comment">//CurveFitDialog/ f(x) = w_0+( w_1*cos(pi*w_3/2+(1-w_3)*atan((x-w_2)/w_4)))/(((x-w_2)^2+w_4^2)^((1-w_3)/2)) +(w_5*cos(pi*w_7/2+(1-w_7)*atan((x-(w_6))/w_8)))/(((x-w_6)^2+w_8^2)^((1-w_7)/2))</span></div>
<div class="line"><a id="l00327" name="l00327"></a><span class="lineno"> 327</span> <span class="comment">//CurveFitDialog/ End of Equation</span></div>
<div class="line"><a id="l00328" name="l00328"></a><span class="lineno"> 328</span> <span class="comment">//CurveFitDialog/ Independent Variables 1</span></div>
<div class="line"><a id="l00329" name="l00329"></a><span class="lineno"> 329</span> <span class="comment">//CurveFitDialog/ x</span></div>
<div class="line"><a id="l00330" name="l00330"></a><span class="lineno"> 330</span> <span class="comment">//CurveFitDialog/ Coefficients 9</span></div>
<div class="line"><a id="l00331" name="l00331"></a><span class="lineno"> 331</span> <span class="comment">//CurveFitDialog/ w[0] = bg</span></div>
<div class="line"><a id="l00332" name="l00332"></a><span class="lineno"> 332</span> <span class="comment">//CurveFitDialog/ w[1] = amp1</span></div>
<div class="line"><a id="l00333" name="l00333"></a><span class="lineno"> 333</span> <span class="comment">//CurveFitDialog/ w[2] = pos1</span></div>
<div class="line"><a id="l00334" name="l00334"></a><span class="lineno"> 334</span> <span class="comment">//CurveFitDialog/ w[3] = sing1</span></div>
<div class="line"><a id="l00335" name="l00335"></a><span class="lineno"> 335</span> <span class="comment">//CurveFitDialog/ w[4] = wid1</span></div>
<div class="line"><a id="l00336" name="l00336"></a><span class="lineno"> 336</span> <span class="comment">//CurveFitDialog/ w[5] = amp2</span></div>
<div class="line"><a id="l00337" name="l00337"></a><span class="lineno"> 337</span> <span class="comment">//CurveFitDialog/ w[6] = pos2</span></div>
<div class="line"><a id="l00338" name="l00338"></a><span class="lineno"> 338</span> <span class="comment">//CurveFitDialog/ w[7] = sing2</span></div>
<div class="line"><a id="l00339" name="l00339"></a><span class="lineno"> 339</span> <span class="comment">//CurveFitDialog/ w[8] = wid2</span></div>
<div class="line"><a id="l00340" name="l00340"></a><span class="lineno"> 340</span> </div>
<div class="line"><a id="l00341" name="l00341"></a><span class="lineno"> 341</span> variable ds1 = <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#aaa48428994f8720a12e7237ef43e86ea">DoniachSunjic</a>(x, w[1], w[2], w[3], w[4])</div>
<div class="line"><a id="l00342" name="l00342"></a><span class="lineno"> 342</span> variable ds2 = <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#aaa48428994f8720a12e7237ef43e86ea">DoniachSunjic</a>(x, w[5], w[6], w[7], w[8])</div>
<div class="line"><a id="l00343" name="l00343"></a><span class="lineno"> 343</span> </div>
<div class="line"><a id="l00344" name="l00344"></a><span class="lineno"> 344</span> return w[0] + ds1 + ds2</div>
<div class="line"><a id="l00345" name="l00345"></a><span class="lineno"> 345</span>End</div>
</div>
<div class="line"><a id="l00346" name="l00346"></a><span class="lineno"> 346</span> </div>
<div class="foldopen" id="foldopen00347" data-start="{" data-end="}">
<div class="line"><a id="l00347" name="l00347"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#ab32134566b2573672ac674565deebd36"> 347</a></span>Function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#ab32134566b2573672ac674565deebd36">ds4_bg</a>(w,x) : FitFunc</div>
<div class="line"><a id="l00348" name="l00348"></a><span class="lineno"> 348</span> Wave w</div>
<div class="line"><a id="l00349" name="l00349"></a><span class="lineno"> 349</span> Variable x</div>
<div class="line"><a id="l00350" name="l00350"></a><span class="lineno"> 350</span> </div>
<div class="line"><a id="l00351" name="l00351"></a><span class="lineno"> 351</span> <span class="comment">//CurveFitDialog/ These comments were created by the Curve Fitting dialog. Altering them will</span></div>
<div class="line"><a id="l00352" name="l00352"></a><span class="lineno"> 352</span> <span class="comment">//CurveFitDialog/ make the function less convenient to work with in the Curve Fitting dialog.</span></div>
<div class="line"><a id="l00353" name="l00353"></a><span class="lineno"> 353</span> <span class="comment">//CurveFitDialog/ Equation:</span></div>
<div class="line"><a id="l00354" name="l00354"></a><span class="lineno"> 354</span> <span class="comment">//CurveFitDialog/ f(x) = w_0+( w_1*cos(pi*w_3/2+(1-w_3)*atan((x-w_2)/w_4)))/(((x-w_2)^2+w_4^2)^((1-w_3)/2)) +(w_5*cos(pi*w_7/2+(1-w_7)*atan((x-(w_6))/w_8)))/(((x-w_6)^2+w_8^2)^((1-w_7)/2)) +( w_9*cos(pi*w_11/2+(1-w_11)*atan((x-w_10)/w_12)))/(((x-w_10)^2+w_12^2)^((1-w_11)/2)) +( w_13*cos(pi*w_15/2+(1-w_15)*atan((x-w_14)/w_16)))/(((x-w_14)^2+w_16^2)^((1-w_15)/2)) </span></div>
<div class="line"><a id="l00355" name="l00355"></a><span class="lineno"> 355</span> <span class="comment">//CurveFitDialog/ End of Equation</span></div>
<div class="line"><a id="l00356" name="l00356"></a><span class="lineno"> 356</span> <span class="comment">//CurveFitDialog/ Independent Variables 1</span></div>
<div class="line"><a id="l00357" name="l00357"></a><span class="lineno"> 357</span> <span class="comment">//CurveFitDialog/ x</span></div>
<div class="line"><a id="l00358" name="l00358"></a><span class="lineno"> 358</span> <span class="comment">//CurveFitDialog/ Coefficients 17</span></div>
<div class="line"><a id="l00359" name="l00359"></a><span class="lineno"> 359</span> <span class="comment">//CurveFitDialog/ w[0] = w_0</span></div>
<div class="line"><a id="l00360" name="l00360"></a><span class="lineno"> 360</span> <span class="comment">//CurveFitDialog/ w[1] = w_11</span></div>
<div class="line"><a id="l00361" name="l00361"></a><span class="lineno"> 361</span> <span class="comment">//CurveFitDialog/ w[2] = w_12</span></div>
<div class="line"><a id="l00362" name="l00362"></a><span class="lineno"> 362</span> <span class="comment">//CurveFitDialog/ w[3] = w_13</span></div>
<div class="line"><a id="l00363" name="l00363"></a><span class="lineno"> 363</span> <span class="comment">//CurveFitDialog/ w[4] = w_14</span></div>
<div class="line"><a id="l00364" name="l00364"></a><span class="lineno"> 364</span> <span class="comment">//CurveFitDialog/ w[5] = w_21</span></div>
<div class="line"><a id="l00365" name="l00365"></a><span class="lineno"> 365</span> <span class="comment">//CurveFitDialog/ w[6] = w_22</span></div>
<div class="line"><a id="l00366" name="l00366"></a><span class="lineno"> 366</span> <span class="comment">//CurveFitDialog/ w[7] = w_23</span></div>
<div class="line"><a id="l00367" name="l00367"></a><span class="lineno"> 367</span> <span class="comment">//CurveFitDialog/ w[8] = w_24</span></div>
<div class="line"><a id="l00368" name="l00368"></a><span class="lineno"> 368</span> <span class="comment">//CurveFitDialog/ w[9] = w_31</span></div>
<div class="line"><a id="l00369" name="l00369"></a><span class="lineno"> 369</span> <span class="comment">//CurveFitDialog/ w[10] = w_32</span></div>
<div class="line"><a id="l00370" name="l00370"></a><span class="lineno"> 370</span> <span class="comment">//CurveFitDialog/ w[11] = w_33</span></div>
<div class="line"><a id="l00371" name="l00371"></a><span class="lineno"> 371</span> <span class="comment">//CurveFitDialog/ w[12] = w_34</span></div>
<div class="line"><a id="l00372" name="l00372"></a><span class="lineno"> 372</span> <span class="comment">//CurveFitDialog/ w[13] = w_41</span></div>
<div class="line"><a id="l00373" name="l00373"></a><span class="lineno"> 373</span> <span class="comment">//CurveFitDialog/ w[14] = w_42</span></div>
<div class="line"><a id="l00374" name="l00374"></a><span class="lineno"> 374</span> <span class="comment">//CurveFitDialog/ w[15] = w_43</span></div>
<div class="line"><a id="l00375" name="l00375"></a><span class="lineno"> 375</span> <span class="comment">//CurveFitDialog/ w[16] = w_44</span></div>
<div class="line"><a id="l00376" name="l00376"></a><span class="lineno"> 376</span> Variable ds1, ds2, ds3, ds4</div>
<div class="line"><a id="l00377" name="l00377"></a><span class="lineno"> 377</span> ds1=( w[1]*cos(pi*w[3]/2+(1-w[3])*atan((x-w[2])/w[4])))/(((x-w[2])^2+w[4]^2)^((1-w[3])/2))</div>
<div class="line"><a id="l00378" name="l00378"></a><span class="lineno"> 378</span> ds2=( w[5]*cos(pi*w[7]/2+(1-w[7])*atan((x-w[6])/w[8])))/(((x-w[6])^2+w[8]^2)^((1-w[7])/2))</div>
<div class="line"><a id="l00379" name="l00379"></a><span class="lineno"> 379</span> ds3=( w[9]*cos(pi*w[11]/2+(1-w[11])*atan((x-w[10])/w[12])))/(((x-w[10])^2+w[12]^2)^((1-w[11])/2))</div>
<div class="line"><a id="l00380" name="l00380"></a><span class="lineno"> 380</span> ds4=( w[13]*cos(pi*w[15]/2+(1-w[15])*atan((x-w[14])/w[16])))/(((x-w[14])^2+w[16]^2)^((1-w[15])/2))</div>
<div class="line"><a id="l00381" name="l00381"></a><span class="lineno"> 381</span> </div>
<div class="line"><a id="l00382" name="l00382"></a><span class="lineno"> 382</span> </div>
<div class="line"><a id="l00383" name="l00383"></a><span class="lineno"> 383</span> return w[0]+ds1+ds2+ds3+ds4</div>
<div class="line"><a id="l00384" name="l00384"></a><span class="lineno"> 384</span> </div>
<div class="line"><a id="l00385" name="l00385"></a><span class="lineno"> 385</span> </div>
<div class="line"><a id="l00386" name="l00386"></a><span class="lineno"> 386</span>End</div>
</div>
<div class="line"><a id="l00387" name="l00387"></a><span class="lineno"> 387</span> </div>
<div class="foldopen" id="foldopen00388" data-start="{" data-end="}">
<div class="line"><a id="l00388" name="l00388"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#a5a2a03026b88f3dd99214ab1b26e6f80"> 388</a></span>Function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a5a2a03026b88f3dd99214ab1b26e6f80">ds6_bg</a>(w,x) : FitFunc</div>
<div class="line"><a id="l00389" name="l00389"></a><span class="lineno"> 389</span> Wave w</div>
<div class="line"><a id="l00390" name="l00390"></a><span class="lineno"> 390</span> Variable x</div>
<div class="line"><a id="l00391" name="l00391"></a><span class="lineno"> 391</span> </div>
<div class="line"><a id="l00392" name="l00392"></a><span class="lineno"> 392</span> <span class="comment">//CurveFitDialog/ These comments were created by the Curve Fitting dialog. Altering them will</span></div>
<div class="line"><a id="l00393" name="l00393"></a><span class="lineno"> 393</span> <span class="comment">//CurveFitDialog/ make the function less convenient to work with in the Curve Fitting dialog.</span></div>
<div class="line"><a id="l00394" name="l00394"></a><span class="lineno"> 394</span> <span class="comment">//CurveFitDialog/ Equation:</span></div>
<div class="line"><a id="l00395" name="l00395"></a><span class="lineno"> 395</span> <span class="comment">//CurveFitDialog/ </span></div>
<div class="line"><a id="l00396" name="l00396"></a><span class="lineno"> 396</span> <span class="comment">//CurveFitDialog/ Variable g, ds1, ds2, ds3, ds4, ds5, ds6</span></div>
<div class="line"><a id="l00397" name="l00397"></a><span class="lineno"> 397</span> <span class="comment">//CurveFitDialog/ ds1=( w_11*cos(pi*w_13/2+(1-w_13)*atan((x-w_12)/w_14)))/(((x-w_12)^2+w_14^2)^((1-w_13)/2))</span></div>
<div class="line"><a id="l00398" name="l00398"></a><span class="lineno"> 398</span> <span class="comment">//CurveFitDialog/ ds2=( w_21*cos(pi*w_23/2+(1-w_23)*atan((x-w_22)/w_24)))/(((x-w_22)^2+w_24^2)^((1-w_23)/2))</span></div>
<div class="line"><a id="l00399" name="l00399"></a><span class="lineno"> 399</span> <span class="comment">//CurveFitDialog/ ds3=( w_31*cos(pi*w_33/2+(1-w_33)*atan((x-w_32)/w_34)))/(((x-w_32)^2+w_34^2)^((1-w_33)/2))</span></div>
<div class="line"><a id="l00400" name="l00400"></a><span class="lineno"> 400</span> <span class="comment">//CurveFitDialog/ ds4=( w_41*cos(pi*w_43/2+(1-w_43)*atan((x-w_42)/w_44)))/(((x-w_42)^2+w_44^2)^((1-w_43)/2))</span></div>
<div class="line"><a id="l00401" name="l00401"></a><span class="lineno"> 401</span> <span class="comment">//CurveFitDialog/ ds5=( w_51*cos(pi*w_53/2+(1-w_53)*atan((x-w_52)/w_54)))/(((x-w_52)^2+w_54^2)^((1-w_53)/2))</span></div>
<div class="line"><a id="l00402" name="l00402"></a><span class="lineno"> 402</span> <span class="comment">//CurveFitDialog/ ds6=( w_61*cos(pi*w_63/2+(1-w_63)*atan((x-w_62)/w_64)))/(((x-w_62)^2+w_64^2)^((1-w_63)/2))</span></div>
<div class="line"><a id="l00403" name="l00403"></a><span class="lineno"> 403</span> <span class="comment">//CurveFitDialog/ </span></div>
<div class="line"><a id="l00404" name="l00404"></a><span class="lineno"> 404</span> <span class="comment">//CurveFitDialog/ f(x) =w_0+ds1+ds2+ds3+ds4+ds5+ds6</span></div>
<div class="line"><a id="l00405" name="l00405"></a><span class="lineno"> 405</span> <span class="comment">//CurveFitDialog/ </span></div>
<div class="line"><a id="l00406" name="l00406"></a><span class="lineno"> 406</span> <span class="comment">//CurveFitDialog/ End of Equation</span></div>
<div class="line"><a id="l00407" name="l00407"></a><span class="lineno"> 407</span> <span class="comment">//CurveFitDialog/ Independent Variables 1</span></div>
<div class="line"><a id="l00408" name="l00408"></a><span class="lineno"> 408</span> <span class="comment">//CurveFitDialog/ x</span></div>
<div class="line"><a id="l00409" name="l00409"></a><span class="lineno"> 409</span> <span class="comment">//CurveFitDialog/ Coefficients 25</span></div>
<div class="line"><a id="l00410" name="l00410"></a><span class="lineno"> 410</span> <span class="comment">//CurveFitDialog/ w[0] = w_0</span></div>
<div class="line"><a id="l00411" name="l00411"></a><span class="lineno"> 411</span> <span class="comment">//CurveFitDialog/ w[1] = w_11</span></div>
<div class="line"><a id="l00412" name="l00412"></a><span class="lineno"> 412</span> <span class="comment">//CurveFitDialog/ w[2] = w_12</span></div>
<div class="line"><a id="l00413" name="l00413"></a><span class="lineno"> 413</span> <span class="comment">//CurveFitDialog/ w[3] = w_13</span></div>
<div class="line"><a id="l00414" name="l00414"></a><span class="lineno"> 414</span> <span class="comment">//CurveFitDialog/ w[4] = w_14</span></div>
<div class="line"><a id="l00415" name="l00415"></a><span class="lineno"> 415</span> <span class="comment">//CurveFitDialog/ w[5] = w_21</span></div>
<div class="line"><a id="l00416" name="l00416"></a><span class="lineno"> 416</span> <span class="comment">//CurveFitDialog/ w[6] = w_22</span></div>
<div class="line"><a id="l00417" name="l00417"></a><span class="lineno"> 417</span> <span class="comment">//CurveFitDialog/ w[7] = w_23</span></div>
<div class="line"><a id="l00418" name="l00418"></a><span class="lineno"> 418</span> <span class="comment">//CurveFitDialog/ w[8] = w_24</span></div>
<div class="line"><a id="l00419" name="l00419"></a><span class="lineno"> 419</span> <span class="comment">//CurveFitDialog/ w[9] = w_31</span></div>
<div class="line"><a id="l00420" name="l00420"></a><span class="lineno"> 420</span> <span class="comment">//CurveFitDialog/ w[10] = w_32</span></div>
<div class="line"><a id="l00421" name="l00421"></a><span class="lineno"> 421</span> <span class="comment">//CurveFitDialog/ w[11] = w_33</span></div>
<div class="line"><a id="l00422" name="l00422"></a><span class="lineno"> 422</span> <span class="comment">//CurveFitDialog/ w[12] = w_34</span></div>
<div class="line"><a id="l00423" name="l00423"></a><span class="lineno"> 423</span> <span class="comment">//CurveFitDialog/ w[13] = w_41</span></div>
<div class="line"><a id="l00424" name="l00424"></a><span class="lineno"> 424</span> <span class="comment">//CurveFitDialog/ w[14] = w_42</span></div>
<div class="line"><a id="l00425" name="l00425"></a><span class="lineno"> 425</span> <span class="comment">//CurveFitDialog/ w[15] = w_43</span></div>
<div class="line"><a id="l00426" name="l00426"></a><span class="lineno"> 426</span> <span class="comment">//CurveFitDialog/ w[16] = w_44</span></div>
<div class="line"><a id="l00427" name="l00427"></a><span class="lineno"> 427</span> <span class="comment">//CurveFitDialog/ w[17] = w_51</span></div>
<div class="line"><a id="l00428" name="l00428"></a><span class="lineno"> 428</span> <span class="comment">//CurveFitDialog/ w[18] = w_52</span></div>
<div class="line"><a id="l00429" name="l00429"></a><span class="lineno"> 429</span> <span class="comment">//CurveFitDialog/ w[19] = w_53</span></div>
<div class="line"><a id="l00430" name="l00430"></a><span class="lineno"> 430</span> <span class="comment">//CurveFitDialog/ w[20] = w_54</span></div>
<div class="line"><a id="l00431" name="l00431"></a><span class="lineno"> 431</span> <span class="comment">//CurveFitDialog/ w[21] = w_61</span></div>
<div class="line"><a id="l00432" name="l00432"></a><span class="lineno"> 432</span> <span class="comment">//CurveFitDialog/ w[22] = w_62</span></div>
<div class="line"><a id="l00433" name="l00433"></a><span class="lineno"> 433</span> <span class="comment">//CurveFitDialog/ w[23] = w_63</span></div>
<div class="line"><a id="l00434" name="l00434"></a><span class="lineno"> 434</span> <span class="comment">//CurveFitDialog/ w[24] = w_64</span></div>
<div class="line"><a id="l00435" name="l00435"></a><span class="lineno"> 435</span> </div>
<div class="line"><a id="l00436" name="l00436"></a><span class="lineno"> 436</span> </div>
<div class="line"><a id="l00437" name="l00437"></a><span class="lineno"> 437</span> Variable ds1, ds2, ds3, ds4, ds5, ds6</div>
<div class="line"><a id="l00438" name="l00438"></a><span class="lineno"> 438</span> ds1=( w[1]*cos(pi*w[3]/2+(1-w[3])*atan((x-w[2])/w[4])))/(((x-w[2])^2+w[4]^2)^((1-w[3])/2))</div>
<div class="line"><a id="l00439" name="l00439"></a><span class="lineno"> 439</span> ds2=( w[5]*cos(pi*w[7]/2+(1-w[7])*atan((x-w[6])/w[8])))/(((x-w[6])^2+w[8]^2)^((1-w[7])/2))</div>
<div class="line"><a id="l00440" name="l00440"></a><span class="lineno"> 440</span> ds3=( w[9]*cos(pi*w[11]/2+(1-w[11])*atan((x-w[10])/w[12])))/(((x-w[10])^2+w[12]^2)^((1-w[11])/2))</div>
<div class="line"><a id="l00441" name="l00441"></a><span class="lineno"> 441</span> ds4=( w[13]*cos(pi*w[15]/2+(1-w[15])*atan((x-w[14])/w[16])))/(((x-w[14])^2+w[16]^2)^((1-w[15])/2))</div>
<div class="line"><a id="l00442" name="l00442"></a><span class="lineno"> 442</span> ds5=( w[17]*cos(pi*w[19]/2+(1-w[19])*atan((x-w[18])/w[20])))/(((x-w[18])^2+w[20]^2)^((1-w[19])/2))</div>
<div class="line"><a id="l00443" name="l00443"></a><span class="lineno"> 443</span> ds6=( w[21]*cos(pi*w[23]/2+(1-w[23])*atan((x-w[22])/w[24])))/(((x-w[22])^2+w[24]^2)^((1-w[23])/2))</div>
<div class="line"><a id="l00444" name="l00444"></a><span class="lineno"> 444</span> </div>
<div class="line"><a id="l00445" name="l00445"></a><span class="lineno"> 445</span> return w[0]+ds1+ds2+ds3+ds4+ds5+ds6</div>
<div class="line"><a id="l00446" name="l00446"></a><span class="lineno"> 446</span> </div>
<div class="line"><a id="l00447" name="l00447"></a><span class="lineno"> 447</span>End</div>
</div>
<div class="line"><a id="l00448" name="l00448"></a><span class="lineno"> 448</span> </div>
<div class="foldopen" id="foldopen00449" data-start="{" data-end="};">
<div class="line"><a id="l00449" name="l00449"></a><span class="lineno"><a class="line" href="struct_doniach_sunjic_struct.html"> 449</a></span>structure <a class="code hl_struct" href="struct_doniach_sunjic_struct.html">DoniachSunjicStruct</a></div>
<div class="line"><a id="l00450" name="l00450"></a><span class="lineno"> 450</span> <span class="comment">// data structure for DoniachSunjicBroadS structural function fit</span></div>
<div class="line"><a id="l00451" name="l00451"></a><span class="lineno"> 451</span> </div>
<div class="line"><a id="l00452" name="l00452"></a><span class="lineno"> 452</span> <span class="comment">// waves populated by the FuncFit operation </span></div>
<div class="line"><a id="l00453" name="l00453"></a><span class="lineno"><a class="line" href="struct_doniach_sunjic_struct.html#a92bbb374f66840510e7cb8b316057610"> 453</a></span> wave pw</div>
<div class="line"><a id="l00454" name="l00454"></a><span class="lineno"><a class="line" href="struct_doniach_sunjic_struct.html#a6cef648ad0cf4be1dd9fbe33ff5df1eb"> 454</a></span> wave yw</div>
<div class="line"><a id="l00455" name="l00455"></a><span class="lineno"><a class="line" href="struct_doniach_sunjic_struct.html#a45c3a3fa68850032e545907ca65ab982"> 455</a></span> wave xw</div>
<div class="line"><a id="l00456" name="l00456"></a><span class="lineno"> 456</span> </div>
<div class="line"><a id="l00457" name="l00457"></a><span class="lineno"> 457</span> <span class="comment">// convolution parameters to be set upon creation of the structure</span></div>
<div class="line"><a id="l00458" name="l00458"></a><span class="lineno"><a class="line" href="struct_doniach_sunjic_struct.html#a906e214875392bc470dbd4bb4bdda2db"> 458</a></span> variable precision</div>
<div class="line"><a id="l00459" name="l00459"></a><span class="lineno"><a class="line" href="struct_doniach_sunjic_struct.html#ab5a630be50286c3cf04e40d5880506e6"> 459</a></span> variable oversampling</div>
<div class="line"><a id="l00460" name="l00460"></a><span class="lineno"> 460</span> </div>
<div class="line"><a id="l00461" name="l00461"></a><span class="lineno"> 461</span> <span class="comment">// auxiliary fields used internally by DoniachSunjicBroadS</span></div>
<div class="line"><a id="l00462" name="l00462"></a><span class="lineno"> 462</span> <span class="comment">// do not touch these</span></div>
<div class="line"><a id="l00463" name="l00463"></a><span class="lineno"><a class="line" href="struct_doniach_sunjic_struct.html#a750e7260bf5d4c936dadde714fb2db52"> 463</a></span> wave xdw</div>
<div class="line"><a id="l00464" name="l00464"></a><span class="lineno"><a class="line" href="struct_doniach_sunjic_struct.html#a02c13fdcf15e9adfee13464701bb7de2"> 464</a></span> wave model</div>
<div class="line"><a id="l00465" name="l00465"></a><span class="lineno"><a class="line" href="struct_doniach_sunjic_struct.html#ac9b18c8b44b43c2ee438f37f8d002a66"> 465</a></span> wave broadening</div>
<div class="line"><a id="l00466" name="l00466"></a><span class="lineno"><a class="line" href="struct_doniach_sunjic_struct.html#a7f05f7827435fea3c986a8d538496955"> 466</a></span> wave convolution</div>
<div class="line"><a id="l00467" name="l00467"></a><span class="lineno"> 467</span>EndStructure</div>
</div>
<div class="line"><a id="l00468" name="l00468"></a><span class="lineno"> 468</span> </div>
<div class="line"><a id="l00469" name="l00469"></a><span class="lineno"> 469</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="foldopen" id="foldopen00470" data-start="{" data-end="}">
<div class="line"><a id="l00470" name="l00470"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#a9d110819fa3cd2173f3103724e394fdf"> 470</a></span>threadsafe function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a9d110819fa3cd2173f3103724e394fdf">DoniachSunjicBroadS</a>(s) : FitFunc</div>
<div class="line"><a id="l00471" name="l00471"></a><span class="lineno"> 471</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="line"><a id="l00472" name="l00472"></a><span class="lineno"> 472</span> <span class="comment">// Two-peak (bulk + surface) Doniach-Sunjic line shape with Gaussian broadening (convolution).</span></div>
<div class="line"><a id="l00473" name="l00473"></a><span class="lineno"> 473</span> <span class="comment">// Hold parameter 5 at 0 to fit just one peak.</span></div>
<div class="line"><a id="l00474" name="l00474"></a><span class="lineno"> 474</span> </div>
<div class="line"><a id="l00475" name="l00475"></a><span class="lineno"> 475</span> <span class="comment">// Structural fit function for efficient fitting in procedures.</span></div>
<div class="line"><a id="l00476" name="l00476"></a><span class="lineno"> 476</span> <span class="comment">// Calculating the convolution requires auxiliary waves and additional, non-fitting parameters.</span></div>
<div class="line"><a id="l00477" name="l00477"></a><span class="lineno"> 477</span> <span class="comment">// To eliminate the time-consuming overhead of creating and killing the auxiliary waves,</span></div>
<div class="line"><a id="l00478" name="l00478"></a><span class="lineno"> 478</span> <span class="comment">// these waves are held in the fitting structure.</span></div>
<div class="line"><a id="l00479" name="l00479"></a><span class="lineno"> 479</span> </div>
<div class="line"><a id="l00480" name="l00480"></a><span class="lineno"> 480</span> <span class="comment">// Caution: The function on its own is thread-safe.</span></div>
<div class="line"><a id="l00481" name="l00481"></a><span class="lineno"> 481</span> <span class="comment">// However, since FuncFit uses the same structure in all threads, the fitting cannot run in parallel.</span></div>
<div class="line"><a id="l00482" name="l00482"></a><span class="lineno"> 482</span> <span class="comment">// Set /NTHR=1.</span></div>
<div class="line"><a id="l00483" name="l00483"></a><span class="lineno"> 483</span> </div>
<div class="line"><a id="l00484" name="l00484"></a><span class="lineno"> 484</span> <span class="comment">// See also Fit_DoniachSunjicBroad (example), DoniachSunjicBroad (conventional fit function)</span></div>
<div class="line"><a id="l00485" name="l00485"></a><span class="lineno"> 485</span> Struct <a class="code hl_struct" href="struct_doniach_sunjic_struct.html">DoniachSunjicStruct</a> &amp;s</div>
<div class="line"><a id="l00486" name="l00486"></a><span class="lineno"> 486</span> </div>
<div class="line"><a id="l00487" name="l00487"></a><span class="lineno"> 487</span> <span class="comment">// pw[0] = bulk amplitude</span></div>
<div class="line"><a id="l00488" name="l00488"></a><span class="lineno"> 488</span> <span class="comment">// pw[1] = bulk position</span></div>
<div class="line"><a id="l00489" name="l00489"></a><span class="lineno"> 489</span> <span class="comment">// pw[2] = Lorentzian FWHM</span></div>
<div class="line"><a id="l00490" name="l00490"></a><span class="lineno"> 490</span> <span class="comment">// pw[3] = Donjach-Sunjic singularity index (0..1)</span></div>
<div class="line"><a id="l00491" name="l00491"></a><span class="lineno"> 491</span> <span class="comment">// pw[4] = surface shift</span></div>
<div class="line"><a id="l00492" name="l00492"></a><span class="lineno"> 492</span> <span class="comment">// pw[5] = surface/bulk ratio</span></div>
<div class="line"><a id="l00493" name="l00493"></a><span class="lineno"> 493</span> <span class="comment">// pw[6] = Gaussian FWHM</span></div>
<div class="line"><a id="l00494" name="l00494"></a><span class="lineno"> 494</span> <span class="comment">// pw[7] = constant background</span></div>
<div class="line"><a id="l00495" name="l00495"></a><span class="lineno"> 495</span> <span class="comment">// pw[8] = linear background</span></div>
<div class="line"><a id="l00496" name="l00496"></a><span class="lineno"> 496</span> </div>
<div class="line"><a id="l00497" name="l00497"></a><span class="lineno"> 497</span> wave xw = s.xw</div>
<div class="line"><a id="l00498" name="l00498"></a><span class="lineno"> 498</span> wave yw = s.yw</div>
<div class="line"><a id="l00499" name="l00499"></a><span class="lineno"> 499</span> wave pw = s.pw</div>
<div class="line"><a id="l00500" name="l00500"></a><span class="lineno"> 500</span> </div>
<div class="line"><a id="l00501" name="l00501"></a><span class="lineno"> 501</span> variable precision = s.precision</div>
<div class="line"><a id="l00502" name="l00502"></a><span class="lineno"> 502</span> variable oversampling = s.oversampling</div>
<div class="line"><a id="l00503" name="l00503"></a><span class="lineno"> 503</span> </div>
<div class="line"><a id="l00504" name="l00504"></a><span class="lineno"> 504</span> if (WaveExists(s.xdw))</div>
<div class="line"><a id="l00505" name="l00505"></a><span class="lineno"> 505</span> wave xdw = s.xdw</div>
<div class="line"><a id="l00506" name="l00506"></a><span class="lineno"> 506</span> wave model = s.model</div>
<div class="line"><a id="l00507" name="l00507"></a><span class="lineno"> 507</span> wave broadening = s.broadening</div>
<div class="line"><a id="l00508" name="l00508"></a><span class="lineno"> 508</span> wave convolution = s.convolution</div>
<div class="line"><a id="l00509" name="l00509"></a><span class="lineno"> 509</span> else</div>
<div class="line"><a id="l00510" name="l00510"></a><span class="lineno"> 510</span> make /n=0 /free xdw, model, broadening, convolution</div>
<div class="line"><a id="l00511" name="l00511"></a><span class="lineno"> 511</span> redimension /d xdw, model, broadening, convolution</div>
<div class="line"><a id="l00512" name="l00512"></a><span class="lineno"> 512</span> wave fs.xdw = xdw</div>
<div class="line"><a id="l00513" name="l00513"></a><span class="lineno"> 513</span> wave fs.model = model</div>
<div class="line"><a id="l00514" name="l00514"></a><span class="lineno"> 514</span> wave fs.broadening = broadening</div>
<div class="line"><a id="l00515" name="l00515"></a><span class="lineno"> 515</span> wave fs.convolution = convolution</div>
<div class="line"><a id="l00516" name="l00516"></a><span class="lineno"> 516</span> endif</div>
<div class="line"><a id="l00517" name="l00517"></a><span class="lineno"> 517</span> </div>
<div class="line"><a id="l00518" name="l00518"></a><span class="lineno"> 518</span> <span class="comment">// calculate wave spacing based on minimum spacing of desired x points</span></div>
<div class="line"><a id="l00519" name="l00519"></a><span class="lineno"> 519</span> differentiate /p xw /d=xdw</div>
<div class="line"><a id="l00520" name="l00520"></a><span class="lineno"> 520</span> xdw = abs(xdw)</div>
<div class="line"><a id="l00521" name="l00521"></a><span class="lineno"> 521</span> variable xd = wavemin(xdw) / oversampling</div>
<div class="line"><a id="l00522" name="l00522"></a><span class="lineno"> 522</span> </div>
<div class="line"><a id="l00523" name="l00523"></a><span class="lineno"> 523</span> <span class="comment">// calculate broadening wave size based on width and precision variable</span></div>
<div class="line"><a id="l00524" name="l00524"></a><span class="lineno"> 524</span> variable x0b = pw[6] * precision</div>
<div class="line"><a id="l00525" name="l00525"></a><span class="lineno"> 525</span> variable nb = 2 * floor(x0b / xd) + 1</div>
<div class="line"><a id="l00526" name="l00526"></a><span class="lineno"> 526</span> </div>
<div class="line"><a id="l00527" name="l00527"></a><span class="lineno"> 527</span> <span class="comment">// calculate model size based on desired range for yw</span></div>
<div class="line"><a id="l00528" name="l00528"></a><span class="lineno"> 528</span> variable x0m = max(abs(wavemax(xw) - pw[1]), abs(wavemin(xw) - pw[1])) + x0b</div>
<div class="line"><a id="l00529" name="l00529"></a><span class="lineno"> 529</span> variable nm = 2 * floor(x0m / xd) + 1</div>
<div class="line"><a id="l00530" name="l00530"></a><span class="lineno"> 530</span> nb = min(nb, nm * 10) <span class="comment">// limit wave size to avoid runtime errors for unphysically large parameter</span></div>
<div class="line"><a id="l00531" name="l00531"></a><span class="lineno"> 531</span> </div>
<div class="line"><a id="l00532" name="l00532"></a><span class="lineno"> 532</span> <span class="comment">// create and calculate initial waves, normalize exponential</span></div>
<div class="line"><a id="l00533" name="l00533"></a><span class="lineno"> 533</span> redimension /n=(nb) broadening</div>
<div class="line"><a id="l00534" name="l00534"></a><span class="lineno"> 534</span> redimension /n=(nm) model</div>
<div class="line"><a id="l00535" name="l00535"></a><span class="lineno"> 535</span> setscale/i x -x0b, x0b, &quot;&quot;, broadening</div>
<div class="line"><a id="l00536" name="l00536"></a><span class="lineno"> 536</span> setscale/i x -x0m, x0m, &quot;&quot;, model</div>
<div class="line"><a id="l00537" name="l00537"></a><span class="lineno"> 537</span> </div>
<div class="line"><a id="l00538" name="l00538"></a><span class="lineno"> 538</span> broadening = exp( - (x / pw[6])^2 * 4 * ln(2))</div>
<div class="line"><a id="l00539" name="l00539"></a><span class="lineno"> 539</span> variable nrm = area(broadening)</div>
<div class="line"><a id="l00540" name="l00540"></a><span class="lineno"> 540</span> broadening /= nrm</div>
<div class="line"><a id="l00541" name="l00541"></a><span class="lineno"> 541</span> model = <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#aaa48428994f8720a12e7237ef43e86ea">DoniachSunjic</a>(x, 1, 0, pw[3], pw[2]) <span class="comment">// bulk</span></div>
<div class="line"><a id="l00542" name="l00542"></a><span class="lineno"> 542</span> model += <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#aaa48428994f8720a12e7237ef43e86ea">DoniachSunjic</a>(x, pw[5], pw[4], pw[3], pw[2]) <span class="comment">// surface</span></div>
<div class="line"><a id="l00543" name="l00543"></a><span class="lineno"> 543</span> </div>
<div class="line"><a id="l00544" name="l00544"></a><span class="lineno"> 544</span> <span class="comment">// calculate the convolution</span></div>
<div class="line"><a id="l00545" name="l00545"></a><span class="lineno"> 545</span> Convolve /a broadening, model</div>
<div class="line"><a id="l00546" name="l00546"></a><span class="lineno"> 546</span> variable scale = pw[0] / wavemax(model)</div>
<div class="line"><a id="l00547" name="l00547"></a><span class="lineno"> 547</span> model *= scale</div>
<div class="line"><a id="l00548" name="l00548"></a><span class="lineno"> 548</span> </div>
<div class="line"><a id="l00549" name="l00549"></a><span class="lineno"> 549</span> <span class="comment">// prepare output</span></div>
<div class="line"><a id="l00550" name="l00550"></a><span class="lineno"> 550</span> nm = numpnts(model)</div>
<div class="line"><a id="l00551" name="l00551"></a><span class="lineno"> 551</span> x0m = xd * (nm - 1) / 2</div>
<div class="line"><a id="l00552" name="l00552"></a><span class="lineno"> 552</span> setscale/i x -x0m, x0m, &quot;&quot;, model</div>
<div class="line"><a id="l00553" name="l00553"></a><span class="lineno"> 553</span> </div>
<div class="line"><a id="l00554" name="l00554"></a><span class="lineno"> 554</span> yw = model(xw[p] - pw[1]) + pw[7] + pw[8] * xw[p]</div>
<div class="line"><a id="l00555" name="l00555"></a><span class="lineno"> 555</span> yw = numtype(yw) ? 0 : yw</div>
<div class="line"><a id="l00556" name="l00556"></a><span class="lineno"> 556</span>end</div>
</div>
<div class="line"><a id="l00557" name="l00557"></a><span class="lineno"> 557</span> </div>
<div class="line"><a id="l00558" name="l00558"></a><span class="lineno"> 558</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="foldopen" id="foldopen00559" data-start="{" data-end="}">
<div class="line"><a id="l00559" name="l00559"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#ae2d138beb7cb39e8042487893095b461"> 559</a></span>function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#ae2d138beb7cb39e8042487893095b461">DoniachSunjicBroad</a>(pw, yw, xw) : FitFunc</div>
<div class="line"><a id="l00560" name="l00560"></a><span class="lineno"> 560</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="line"><a id="l00561" name="l00561"></a><span class="lineno"> 561</span> <span class="comment">// Two-peak (bulk + surface) Doniach-Sunjic line shape with Gaussian broadening (convolution).</span></div>
<div class="line"><a id="l00562" name="l00562"></a><span class="lineno"> 562</span> <span class="comment">// Hold parameter 5 at 0 to fit just one peak.</span></div>
<div class="line"><a id="l00563" name="l00563"></a><span class="lineno"> 563</span> <span class="comment">// Conventional fit function for use with the curve-fitting dialog.</span></div>
<div class="line"><a id="l00564" name="l00564"></a><span class="lineno"> 564</span> <span class="comment">// Compared to DoniachSunjicBroadS this function incurs extra overhead</span></div>
<div class="line"><a id="l00565" name="l00565"></a><span class="lineno"> 565</span> <span class="comment">// because auxiliary waves are created and killed between function calls.</span></div>
<div class="line"><a id="l00566" name="l00566"></a><span class="lineno"> 566</span> <span class="comment">// See also DoniachSunjicBroadS (optimized structural fit function)</span></div>
<div class="line"><a id="l00567" name="l00567"></a><span class="lineno"> 567</span> Wave pw</div>
<div class="line"><a id="l00568" name="l00568"></a><span class="lineno"> 568</span> Wave yw</div>
<div class="line"><a id="l00569" name="l00569"></a><span class="lineno"> 569</span> Wave xw</div>
<div class="line"><a id="l00570" name="l00570"></a><span class="lineno"> 570</span> </div>
<div class="line"><a id="l00571" name="l00571"></a><span class="lineno"> 571</span> <span class="comment">// pw[0] = bulk amplitude</span></div>
<div class="line"><a id="l00572" name="l00572"></a><span class="lineno"> 572</span> <span class="comment">// pw[1] = bulk position</span></div>
<div class="line"><a id="l00573" name="l00573"></a><span class="lineno"> 573</span> <span class="comment">// pw[2] = Lorentzian FWHM</span></div>
<div class="line"><a id="l00574" name="l00574"></a><span class="lineno"> 574</span> <span class="comment">// pw[3] = Donjach-Sunjic singularity index (0..1)</span></div>
<div class="line"><a id="l00575" name="l00575"></a><span class="lineno"> 575</span> <span class="comment">// pw[4] = surface shift</span></div>
<div class="line"><a id="l00576" name="l00576"></a><span class="lineno"> 576</span> <span class="comment">// pw[5] = surface/bulk ratio</span></div>
<div class="line"><a id="l00577" name="l00577"></a><span class="lineno"> 577</span> <span class="comment">// pw[6] = Gaussian FWHM</span></div>
<div class="line"><a id="l00578" name="l00578"></a><span class="lineno"> 578</span> <span class="comment">// pw[7] = constant background</span></div>
<div class="line"><a id="l00579" name="l00579"></a><span class="lineno"> 579</span> <span class="comment">// pw[8] = linear background</span></div>
<div class="line"><a id="l00580" name="l00580"></a><span class="lineno"> 580</span> </div>
<div class="line"><a id="l00581" name="l00581"></a><span class="lineno"> 581</span> <span class="comment">// set up data structure</span></div>
<div class="line"><a id="l00582" name="l00582"></a><span class="lineno"> 582</span> struct <a class="code hl_struct" href="struct_doniach_sunjic_struct.html">DoniachSunjicStruct</a> fs</div>
<div class="line"><a id="l00583" name="l00583"></a><span class="lineno"> 583</span> fs.precision = 5</div>
<div class="line"><a id="l00584" name="l00584"></a><span class="lineno"> 584</span> fs.oversampling = 4</div>
<div class="line"><a id="l00585" name="l00585"></a><span class="lineno"> 585</span> </div>
<div class="line"><a id="l00586" name="l00586"></a><span class="lineno"> 586</span> wave fs.pw = pw</div>
<div class="line"><a id="l00587" name="l00587"></a><span class="lineno"> 587</span> wave fs.xw = xw</div>
<div class="line"><a id="l00588" name="l00588"></a><span class="lineno"> 588</span> wave fs.yw = yw</div>
<div class="line"><a id="l00589" name="l00589"></a><span class="lineno"> 589</span> </div>
<div class="line"><a id="l00590" name="l00590"></a><span class="lineno"> 590</span> <span class="comment">// create temporary calculation waves in a global folder</span></div>
<div class="line"><a id="l00591" name="l00591"></a><span class="lineno"> 591</span> dfref df = root:packages:pearl_fitfuncs:doniach_sunjic</div>
<div class="line"><a id="l00592" name="l00592"></a><span class="lineno"> 592</span> if (DataFolderRefStatus(df) == 0)</div>
<div class="line"><a id="l00593" name="l00593"></a><span class="lineno"> 593</span> newdatafolder root:packages:pearl_fitfuncs:doniach_sunjic</div>
<div class="line"><a id="l00594" name="l00594"></a><span class="lineno"> 594</span> dfref df = root:packages:pearl_fitfuncs:doniach_sunjic</div>
<div class="line"><a id="l00595" name="l00595"></a><span class="lineno"> 595</span> endif</div>
<div class="line"><a id="l00596" name="l00596"></a><span class="lineno"> 596</span> </div>
<div class="line"><a id="l00597" name="l00597"></a><span class="lineno"> 597</span> wave /z /sdfr=df fs.xdw = xdw</div>
<div class="line"><a id="l00598" name="l00598"></a><span class="lineno"> 598</span> wave /z /sdfr=df fs.model = model</div>
<div class="line"><a id="l00599" name="l00599"></a><span class="lineno"> 599</span> wave /z /sdfr=df fs.broadening = broadening</div>
<div class="line"><a id="l00600" name="l00600"></a><span class="lineno"> 600</span> wave /z /sdfr=df fs.convolution = convolution</div>
<div class="line"><a id="l00601" name="l00601"></a><span class="lineno"> 601</span> </div>
<div class="line"><a id="l00602" name="l00602"></a><span class="lineno"> 602</span> if (WaveExists(fs.xdw) == 0)</div>
<div class="line"><a id="l00603" name="l00603"></a><span class="lineno"> 603</span> dfref savedf = GetDataFolderDFR()</div>
<div class="line"><a id="l00604" name="l00604"></a><span class="lineno"> 604</span> setdatafolder df</div>
<div class="line"><a id="l00605" name="l00605"></a><span class="lineno"> 605</span> make /n=0 /d xdw, model, broadening, convolution</div>
<div class="line"><a id="l00606" name="l00606"></a><span class="lineno"> 606</span> wave fs.xdw = xdw</div>
<div class="line"><a id="l00607" name="l00607"></a><span class="lineno"> 607</span> wave fs.model = model</div>
<div class="line"><a id="l00608" name="l00608"></a><span class="lineno"> 608</span> wave fs.broadening = broadening</div>
<div class="line"><a id="l00609" name="l00609"></a><span class="lineno"> 609</span> wave fs.convolution = convolution</div>
<div class="line"><a id="l00610" name="l00610"></a><span class="lineno"> 610</span> setdatafolder savedf</div>
<div class="line"><a id="l00611" name="l00611"></a><span class="lineno"> 611</span> endif</div>
<div class="line"><a id="l00612" name="l00612"></a><span class="lineno"> 612</span> </div>
<div class="line"><a id="l00613" name="l00613"></a><span class="lineno"> 613</span> <span class="comment">// calculate</span></div>
<div class="line"><a id="l00614" name="l00614"></a><span class="lineno"> 614</span> <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a9d110819fa3cd2173f3103724e394fdf">DoniachSunjicBroadS</a>(fs)</div>
<div class="line"><a id="l00615" name="l00615"></a><span class="lineno"> 615</span> </div>
<div class="line"><a id="l00616" name="l00616"></a><span class="lineno"> 616</span> yw = fs.yw</div>
<div class="line"><a id="l00617" name="l00617"></a><span class="lineno"> 617</span>end</div>
</div>
<div class="line"><a id="l00618" name="l00618"></a><span class="lineno"> 618</span> </div>
<div class="line"><a id="l00619" name="l00619"></a><span class="lineno"> 619</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="foldopen" id="foldopen00620" data-start="{" data-end="}">
<div class="line"><a id="l00620" name="l00620"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#aff8e8b103c32c8e723b57ce7ad5ef0f5"> 620</a></span>function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#aff8e8b103c32c8e723b57ce7ad5ef0f5">Calc_DoniachSunjicBroad</a>(pw, yw)</div>
<div class="line"><a id="l00621" name="l00621"></a><span class="lineno"> 621</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="line"><a id="l00622" name="l00622"></a><span class="lineno"> 622</span> <span class="comment">// Calculate the DoniachSunjicBroadS line shape</span></div>
<div class="line"><a id="l00623" name="l00623"></a><span class="lineno"> 623</span> Wave pw <span class="comment">// coefficient wave</span></div>
<div class="line"><a id="l00624" name="l00624"></a><span class="lineno"> 624</span> Wave yw <span class="comment">// output wave, correct x-scaling required on input</span></div>
<div class="line"><a id="l00625" name="l00625"></a><span class="lineno"> 625</span> </div>
<div class="line"><a id="l00626" name="l00626"></a><span class="lineno"> 626</span> struct <a class="code hl_struct" href="struct_doniach_sunjic_struct.html">DoniachSunjicStruct</a> fs</div>
<div class="line"><a id="l00627" name="l00627"></a><span class="lineno"> 627</span> fs.precision = 5</div>
<div class="line"><a id="l00628" name="l00628"></a><span class="lineno"> 628</span> fs.oversampling = 4</div>
<div class="line"><a id="l00629" name="l00629"></a><span class="lineno"> 629</span> </div>
<div class="line"><a id="l00630" name="l00630"></a><span class="lineno"> 630</span> duplicate /free pw, fs.pw</div>
<div class="line"><a id="l00631" name="l00631"></a><span class="lineno"> 631</span> duplicate /free yw, fs.xw</div>
<div class="line"><a id="l00632" name="l00632"></a><span class="lineno"> 632</span> fs.xw = x</div>
<div class="line"><a id="l00633" name="l00633"></a><span class="lineno"> 633</span> duplicate /free yw, fs.yw</div>
<div class="line"><a id="l00634" name="l00634"></a><span class="lineno"> 634</span> </div>
<div class="line"><a id="l00635" name="l00635"></a><span class="lineno"> 635</span> <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a9d110819fa3cd2173f3103724e394fdf">DoniachSunjicBroadS</a>(fs)</div>
<div class="line"><a id="l00636" name="l00636"></a><span class="lineno"> 636</span> </div>
<div class="line"><a id="l00637" name="l00637"></a><span class="lineno"> 637</span> yw = fs.yw</div>
<div class="line"><a id="l00638" name="l00638"></a><span class="lineno"> 638</span>end</div>
</div>
<div class="line"><a id="l00639" name="l00639"></a><span class="lineno"> 639</span> </div>
<div class="line"><a id="l00640" name="l00640"></a><span class="lineno"> 640</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="foldopen" id="foldopen00641" data-start="{" data-end="}">
<div class="line"><a id="l00641" name="l00641"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#a819902ab9f541b75a0fd33a7b52465d0"> 641</a></span>Function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a819902ab9f541b75a0fd33a7b52465d0">Fit_DoniachSunjicBroad</a>(pw, yw, xw, ww)</div>
<div class="line"><a id="l00642" name="l00642"></a><span class="lineno"> 642</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="line"><a id="l00643" name="l00643"></a><span class="lineno"> 643</span> <span class="comment">// Fit the DoniachSunjicBroadS line shape.</span></div>
<div class="line"><a id="l00644" name="l00644"></a><span class="lineno"> 644</span> <span class="comment">// The function applies constraints which assume that the energy scale is in eV.</span></div>
<div class="line"><a id="l00645" name="l00645"></a><span class="lineno"> 645</span> <span class="comment">// Returns chi^2.</span></div>
<div class="line"><a id="l00646" name="l00646"></a><span class="lineno"> 646</span> wave pw <span class="comment">// coefficient wave- pre-load it with initial guess</span></div>
<div class="line"><a id="l00647" name="l00647"></a><span class="lineno"> 647</span> wave yw</div>
<div class="line"><a id="l00648" name="l00648"></a><span class="lineno"> 648</span> wave /z xw</div>
<div class="line"><a id="l00649" name="l00649"></a><span class="lineno"> 649</span> wave /z ww <span class="comment">// weights (standard deviation)</span></div>
<div class="line"><a id="l00650" name="l00650"></a><span class="lineno"> 650</span> </div>
<div class="line"><a id="l00651" name="l00651"></a><span class="lineno"> 651</span> struct <a class="code hl_struct" href="struct_doniach_sunjic_struct.html">DoniachSunjicStruct</a> fs</div>
<div class="line"><a id="l00652" name="l00652"></a><span class="lineno"> 652</span> fs.precision = 5</div>
<div class="line"><a id="l00653" name="l00653"></a><span class="lineno"> 653</span> fs.oversampling = 4</div>
<div class="line"><a id="l00654" name="l00654"></a><span class="lineno"> 654</span> </div>
<div class="line"><a id="l00655" name="l00655"></a><span class="lineno"> 655</span> duplicate /free pw, fs.pw</div>
<div class="line"><a id="l00656" name="l00656"></a><span class="lineno"> 656</span> if (WaveExists(xw))</div>
<div class="line"><a id="l00657" name="l00657"></a><span class="lineno"> 657</span> duplicate /free xw, fs.xw</div>
<div class="line"><a id="l00658" name="l00658"></a><span class="lineno"> 658</span> else</div>
<div class="line"><a id="l00659" name="l00659"></a><span class="lineno"> 659</span> duplicate /free yw, fs.xw</div>
<div class="line"><a id="l00660" name="l00660"></a><span class="lineno"> 660</span> fs.xw = x</div>
<div class="line"><a id="l00661" name="l00661"></a><span class="lineno"> 661</span> endif</div>
<div class="line"><a id="l00662" name="l00662"></a><span class="lineno"> 662</span> duplicate /free yw, fs.yw</div>
<div class="line"><a id="l00663" name="l00663"></a><span class="lineno"> 663</span> </div>
<div class="line"><a id="l00664" name="l00664"></a><span class="lineno"> 664</span> variable v_chisq = nan</div>
<div class="line"><a id="l00665" name="l00665"></a><span class="lineno"> 665</span> variable V_FitMaxIters = 100</div>
<div class="line"><a id="l00666" name="l00666"></a><span class="lineno"> 666</span> make /n=1 /t /free constraints = {<span class="stringliteral">&quot;K0 &gt;= 0&quot;</span>, <span class="stringliteral">&quot;K2 &gt; 0&quot;</span>, <span class="stringliteral">&quot;K2 &lt; 10&quot;</span>, <span class="stringliteral">&quot;K3 &gt;= 0&quot;</span>, <span class="stringliteral">&quot;K3 &lt; 1&quot;</span>, <span class="stringliteral">&quot;K4 &gt;= -10&quot;</span>, <span class="stringliteral">&quot;K4 &lt;= 10&quot;</span>, <span class="stringliteral">&quot;K5 &gt;= 0&quot;</span>, <span class="stringliteral">&quot;K5 &lt;= 1&quot;</span>, <span class="stringliteral">&quot;K6 &gt;= 0&quot;</span>, <span class="stringliteral">&quot;K6 &lt; 10&quot;</span>}</div>
<div class="line"><a id="l00667" name="l00667"></a><span class="lineno"> 667</span> <span class="comment">// note: only single thread allowed</span></div>
<div class="line"><a id="l00668" name="l00668"></a><span class="lineno"> 668</span> FuncFit /NTHR=1 <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a9d110819fa3cd2173f3103724e394fdf">DoniachSunjicBroadS</a>, pw, yw /X=xw /D /STRC=fs /C=constraints /NWOK /I=1 /W=ww</div>
<div class="line"><a id="l00669" name="l00669"></a><span class="lineno"> 669</span> </div>
<div class="line"><a id="l00670" name="l00670"></a><span class="lineno"> 670</span> <span class="keywordflow">return</span> v_chisq</div>
<div class="line"><a id="l00671" name="l00671"></a><span class="lineno"> 671</span>End</div>
</div>
<div class="line"><a id="l00672" name="l00672"></a><span class="lineno"> 672</span> </div>
<div class="line"><a id="l00673" name="l00673"></a><span class="lineno"> 673</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="line"><a id="l00674" name="l00674"></a><span class="lineno"> 674</span><span class="comment">// peak-specific fit functions</span></div>
<div class="line"><a id="l00675" name="l00675"></a><span class="lineno"> 675</span><span class="comment">//------------------------------------------------------------------------------</span></div>
<div class="line"><a id="l00676" name="l00676"></a><span class="lineno"> 676</span> </div>
<div class="foldopen" id="foldopen00677" data-start="{" data-end="}">
<div class="line"><a id="l00677" name="l00677"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#a13a5ee22049d9a3379cd6e55654e70a3"> 677</a></span>function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a13a5ee22049d9a3379cd6e55654e70a3">Au4f</a>(w, x): fitfunc</div>
<div class="line"><a id="l00678" name="l00678"></a><span class="lineno"> 678</span> <span class="comment">// fit function for a nitrogen 1s-pi* absorption spectrum</span></div>
<div class="line"><a id="l00679" name="l00679"></a><span class="lineno"> 679</span> <span class="comment">// modelled as multiple Voigt shapes on a constant background</span></div>
<div class="line"><a id="l00680" name="l00680"></a><span class="lineno"> 680</span> <span class="comment">// similar to the Igor VoigtFit function</span></div>
<div class="line"><a id="l00681" name="l00681"></a><span class="lineno"> 681</span> <span class="comment">// but with a constant gaussian width (instrumental broadening) for all peaks</span></div>
<div class="line"><a id="l00682" name="l00682"></a><span class="lineno"> 682</span> <span class="comment">// gaussian and lorentzian widths are specified as FWHM</span></div>
<div class="line"><a id="l00683" name="l00683"></a><span class="lineno"> 683</span> wave w <span class="comment">// parameters</span></div>
<div class="line"><a id="l00684" name="l00684"></a><span class="lineno"> 684</span> <span class="comment">// w[0] constant background</span></div>
<div class="line"><a id="l00685" name="l00685"></a><span class="lineno"> 685</span> <span class="comment">// w[1] linear background</span></div>
<div class="line"><a id="l00686" name="l00686"></a><span class="lineno"> 686</span> <span class="comment">// w[2] global gaussian FWHM</span></div>
<div class="line"><a id="l00687" name="l00687"></a><span class="lineno"> 687</span> <span class="comment">// w[3 + 0 + (n-1) * 3] peak n area</span></div>
<div class="line"><a id="l00688" name="l00688"></a><span class="lineno"> 688</span> <span class="comment">// w[3 + 1 + (n-1) * 3] peak n position</span></div>
<div class="line"><a id="l00689" name="l00689"></a><span class="lineno"> 689</span> <span class="comment">// w[3 + 2 + (n-1) * 3] peak n lorentzian FWHM</span></div>
<div class="line"><a id="l00690" name="l00690"></a><span class="lineno"> 690</span> <span class="comment">// length of wave defines number of peaks</span></div>
<div class="line"><a id="l00691" name="l00691"></a><span class="lineno"> 691</span> </div>
<div class="line"><a id="l00692" name="l00692"></a><span class="lineno"> 692</span> <span class="comment">// for compatibility with older code the linear background term can be omitted.</span></div>
<div class="line"><a id="l00693" name="l00693"></a><span class="lineno"> 693</span> <span class="comment">// if the number of parameters divides by 3, the linear background term is added,</span></div>
<div class="line"><a id="l00694" name="l00694"></a><span class="lineno"> 694</span> <span class="comment">// otherwise only the constant background.</span></div>
<div class="line"><a id="l00695" name="l00695"></a><span class="lineno"> 695</span> variable x</div>
<div class="line"><a id="l00696" name="l00696"></a><span class="lineno"> 696</span> </div>
<div class="line"><a id="l00697" name="l00697"></a><span class="lineno"> 697</span> variable np = numpnts(w)</div>
<div class="line"><a id="l00698" name="l00698"></a><span class="lineno"> 698</span> variable ip, ip0</div>
<div class="line"><a id="l00699" name="l00699"></a><span class="lineno"> 699</span> </div>
<div class="line"><a id="l00700" name="l00700"></a><span class="lineno"> 700</span> variable bg = w[0]</div>
<div class="line"><a id="l00701" name="l00701"></a><span class="lineno"> 701</span> variable v = bg</div>
<div class="line"><a id="l00702" name="l00702"></a><span class="lineno"> 702</span> if (mod(np, 3) == 0)</div>
<div class="line"><a id="l00703" name="l00703"></a><span class="lineno"> 703</span> v += w[1] * x</div>
<div class="line"><a id="l00704" name="l00704"></a><span class="lineno"> 704</span> ip0 = 3</div>
<div class="line"><a id="l00705" name="l00705"></a><span class="lineno"> 705</span> else</div>
<div class="line"><a id="l00706" name="l00706"></a><span class="lineno"> 706</span> ip0 = 2</div>
<div class="line"><a id="l00707" name="l00707"></a><span class="lineno"> 707</span> endif</div>
<div class="line"><a id="l00708" name="l00708"></a><span class="lineno"> 708</span> </div>
<div class="line"><a id="l00709" name="l00709"></a><span class="lineno"> 709</span> variable vc1, vc2, vc3, vc4</div>
<div class="line"><a id="l00710" name="l00710"></a><span class="lineno"> 710</span> vc2 = 2 * sqrt(ln(2)) / w[ip0-1]</div>
<div class="line"><a id="l00711" name="l00711"></a><span class="lineno"> 711</span> for (ip = ip0; ip &lt; np; ip += 3)</div>
<div class="line"><a id="l00712" name="l00712"></a><span class="lineno"> 712</span> vc1 = w[ip] / sqrt(pi) * vc2</div>
<div class="line"><a id="l00713" name="l00713"></a><span class="lineno"> 713</span> vc3 = w[ip+1]</div>
<div class="line"><a id="l00714" name="l00714"></a><span class="lineno"> 714</span> vc4 = vc2 * w[ip+2] / 2</div>
<div class="line"><a id="l00715" name="l00715"></a><span class="lineno"> 715</span> v += vc1 * VoigtFunc(vc2 * (x - vc3), vc4)</div>
<div class="line"><a id="l00716" name="l00716"></a><span class="lineno"> 716</span> endfor</div>
<div class="line"><a id="l00717" name="l00717"></a><span class="lineno"> 717</span> </div>
<div class="line"><a id="l00718" name="l00718"></a><span class="lineno"> 718</span> <span class="keywordflow">return</span> v</div>
<div class="line"><a id="l00719" name="l00719"></a><span class="lineno"> 719</span> </div>
<div class="line"><a id="l00720" name="l00720"></a><span class="lineno"> 720</span>end</div>
</div>
<div class="line"><a id="l00721" name="l00721"></a><span class="lineno"> 721</span> </div>
<div class="foldopen" id="foldopen00722" data-start="{" data-end="}">
<div class="line"><a id="l00722" name="l00722"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#a24cd6a0c96ef8c720e371bb31ac0a479"> 722</a></span>function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a24cd6a0c96ef8c720e371bb31ac0a479">Au4f_2p2</a>(w, x): fitfunc</div>
<div class="line"><a id="l00723" name="l00723"></a><span class="lineno"> 723</span> <span class="comment">// Au 4f 5/2 and 7/2 2-component Voigt fit with a common gaussian width</span></div>
<div class="line"><a id="l00724" name="l00724"></a><span class="lineno"> 724</span> <span class="comment">// gaussian and lorentzian widths are specified as FWHM</span></div>
<div class="line"><a id="l00725" name="l00725"></a><span class="lineno"> 725</span> wave w <span class="comment">// parameters</span></div>
<div class="line"><a id="l00726" name="l00726"></a><span class="lineno"> 726</span> <span class="comment">// w[0] constant background</span></div>
<div class="line"><a id="l00727" name="l00727"></a><span class="lineno"> 727</span> <span class="comment">// w[1] linear background</span></div>
<div class="line"><a id="l00728" name="l00728"></a><span class="lineno"> 728</span> <span class="comment">// w[2] global gaussian FWHM</span></div>
<div class="line"><a id="l00729" name="l00729"></a><span class="lineno"> 729</span> <span class="comment">// w[3] 5/2 bulk area</span></div>
<div class="line"><a id="l00730" name="l00730"></a><span class="lineno"> 730</span> <span class="comment">// w[4] 5/2 bulk position</span></div>
<div class="line"><a id="l00731" name="l00731"></a><span class="lineno"> 731</span> <span class="comment">// w[5] 5/2 lorentzian FWHM</span></div>
<div class="line"><a id="l00732" name="l00732"></a><span class="lineno"> 732</span> <span class="comment">// w[6] 7/2 bulk area</span></div>
<div class="line"><a id="l00733" name="l00733"></a><span class="lineno"> 733</span> <span class="comment">// w[7] 7/2 bulk position</span></div>
<div class="line"><a id="l00734" name="l00734"></a><span class="lineno"> 734</span> <span class="comment">// w[8] 7/2 lorentzian FWHM</span></div>
<div class="line"><a id="l00735" name="l00735"></a><span class="lineno"> 735</span> <span class="comment">// w[9] surface/bulk area ratio</span></div>
<div class="line"><a id="l00736" name="l00736"></a><span class="lineno"> 736</span> <span class="comment">// w[10] surface core level shift</span></div>
<div class="line"><a id="l00737" name="l00737"></a><span class="lineno"> 737</span> variable x</div>
<div class="line"><a id="l00738" name="l00738"></a><span class="lineno"> 738</span> </div>
<div class="line"><a id="l00739" name="l00739"></a><span class="lineno"> 739</span> variable bg = w[0] + w[1] * x</div>
<div class="line"><a id="l00740" name="l00740"></a><span class="lineno"> 740</span> variable v = bg</div>
<div class="line"><a id="l00741" name="l00741"></a><span class="lineno"> 741</span> </div>
<div class="line"><a id="l00742" name="l00742"></a><span class="lineno"> 742</span> variable vc1 <span class="comment">// amplitude</span></div>
<div class="line"><a id="l00743" name="l00743"></a><span class="lineno"> 743</span> variable vc2 <span class="comment">// width</span></div>
<div class="line"><a id="l00744" name="l00744"></a><span class="lineno"> 744</span> variable vc3 <span class="comment">// position</span></div>
<div class="line"><a id="l00745" name="l00745"></a><span class="lineno"> 745</span> variable vc4 <span class="comment">// shape</span></div>
<div class="line"><a id="l00746" name="l00746"></a><span class="lineno"> 746</span> vc2 = 2 * sqrt(ln(2)) / w[2]</div>
<div class="line"><a id="l00747" name="l00747"></a><span class="lineno"> 747</span> </div>
<div class="line"><a id="l00748" name="l00748"></a><span class="lineno"> 748</span> <span class="comment">// 5/2 bulk</span></div>
<div class="line"><a id="l00749" name="l00749"></a><span class="lineno"> 749</span> vc1 = w[3] / sqrt(pi) * vc2</div>
<div class="line"><a id="l00750" name="l00750"></a><span class="lineno"> 750</span> vc3 = w[4]</div>
<div class="line"><a id="l00751" name="l00751"></a><span class="lineno"> 751</span> vc4 = vc2 * w[5] / 2</div>
<div class="line"><a id="l00752" name="l00752"></a><span class="lineno"> 752</span> v += vc1 * VoigtFunc(vc2 * (x - vc3), vc4)</div>
<div class="line"><a id="l00753" name="l00753"></a><span class="lineno"> 753</span> </div>
<div class="line"><a id="l00754" name="l00754"></a><span class="lineno"> 754</span> <span class="comment">// 5/2 surface</span></div>
<div class="line"><a id="l00755" name="l00755"></a><span class="lineno"> 755</span> vc1 = w[3] / sqrt(pi) * vc2 * w[9]</div>
<div class="line"><a id="l00756" name="l00756"></a><span class="lineno"> 756</span> vc3 = w[4] + w[10]</div>
<div class="line"><a id="l00757" name="l00757"></a><span class="lineno"> 757</span> vc4 = vc2 * w[5] / 2</div>
<div class="line"><a id="l00758" name="l00758"></a><span class="lineno"> 758</span> v += vc1 * VoigtFunc(vc2 * (x - vc3), vc4)</div>
<div class="line"><a id="l00759" name="l00759"></a><span class="lineno"> 759</span> </div>
<div class="line"><a id="l00760" name="l00760"></a><span class="lineno"> 760</span> <span class="comment">// 7/2 bulk</span></div>
<div class="line"><a id="l00761" name="l00761"></a><span class="lineno"> 761</span> vc1 = w[6] / sqrt(pi) * vc2</div>
<div class="line"><a id="l00762" name="l00762"></a><span class="lineno"> 762</span> vc3 = w[7]</div>
<div class="line"><a id="l00763" name="l00763"></a><span class="lineno"> 763</span> vc4 = vc2 * w[8] / 2</div>
<div class="line"><a id="l00764" name="l00764"></a><span class="lineno"> 764</span> v += vc1 * VoigtFunc(vc2 * (x - vc3), vc4)</div>
<div class="line"><a id="l00765" name="l00765"></a><span class="lineno"> 765</span> </div>
<div class="line"><a id="l00766" name="l00766"></a><span class="lineno"> 766</span> <span class="comment">// 7/2 surface</span></div>
<div class="line"><a id="l00767" name="l00767"></a><span class="lineno"> 767</span> vc1 = w[6] / sqrt(pi) * vc2 * w[9]</div>
<div class="line"><a id="l00768" name="l00768"></a><span class="lineno"> 768</span> vc3 = w[7] + w[10]</div>
<div class="line"><a id="l00769" name="l00769"></a><span class="lineno"> 769</span> vc4 = vc2 * w[8] / 2</div>
<div class="line"><a id="l00770" name="l00770"></a><span class="lineno"> 770</span> v += vc1 * VoigtFunc(vc2 * (x - vc3), vc4)</div>
<div class="line"><a id="l00771" name="l00771"></a><span class="lineno"> 771</span> </div>
<div class="line"><a id="l00772" name="l00772"></a><span class="lineno"> 772</span> return v</div>
<div class="line"><a id="l00773" name="l00773"></a><span class="lineno"> 773</span> </div>
<div class="line"><a id="l00774" name="l00774"></a><span class="lineno"> 774</span>end</div>
</div>
<div class="line"><a id="l00775" name="l00775"></a><span class="lineno"> 775</span> </div>
<div class="foldopen" id="foldopen00776" data-start="{" data-end="}">
<div class="line"><a id="l00776" name="l00776"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#a84a0278284332631682ce032018d1716"> 776</a></span>function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a84a0278284332631682ce032018d1716">ShowComponents_Au4f_2p2</a>(coef_wave, fit_wave)</div>
<div class="line"><a id="l00777" name="l00777"></a><span class="lineno"> 777</span> wave coef_wave</div>
<div class="line"><a id="l00778" name="l00778"></a><span class="lineno"> 778</span> wave fit_wave</div>
<div class="line"><a id="l00779" name="l00779"></a><span class="lineno"> 779</span> </div>
<div class="line"><a id="l00780" name="l00780"></a><span class="lineno"> 780</span> duplicate /free coef_wave, coef1, coef2</div>
<div class="line"><a id="l00781" name="l00781"></a><span class="lineno"> 781</span> coef1[9] = 0</div>
<div class="line"><a id="l00782" name="l00782"></a><span class="lineno"> 782</span> coef2[3] *= coef_wave[9]</div>
<div class="line"><a id="l00783" name="l00783"></a><span class="lineno"> 783</span> coef2[4] += coef_wave[10]</div>
<div class="line"><a id="l00784" name="l00784"></a><span class="lineno"> 784</span> coef2[6] *= coef_wave[9]</div>
<div class="line"><a id="l00785" name="l00785"></a><span class="lineno"> 785</span> coef2[7] += coef_wave[10]</div>
<div class="line"><a id="l00786" name="l00786"></a><span class="lineno"> 786</span> coef2[9] = 0</div>
<div class="line"><a id="l00787" name="l00787"></a><span class="lineno"> 787</span> </div>
<div class="line"><a id="l00788" name="l00788"></a><span class="lineno"> 788</span> string s_fit_wave = NameOfWave(fit_wave)</div>
<div class="line"><a id="l00789" name="l00789"></a><span class="lineno"> 789</span> string s_fit_p1 = s_fit_wave + <span class="stringliteral">&quot;_p1&quot;</span></div>
<div class="line"><a id="l00790" name="l00790"></a><span class="lineno"> 790</span> string s_fit_p2 = s_fit_wave + <span class="stringliteral">&quot;_p2&quot;</span></div>
<div class="line"><a id="l00791" name="l00791"></a><span class="lineno"> 791</span> duplicate /o fit_wave, $(s_fit_p1) /wave=fit_p1</div>
<div class="line"><a id="l00792" name="l00792"></a><span class="lineno"> 792</span> duplicate /o fit_wave, $(s_fit_p2) /wave=fit_p2</div>
<div class="line"><a id="l00793" name="l00793"></a><span class="lineno"> 793</span> </div>
<div class="line"><a id="l00794" name="l00794"></a><span class="lineno"> 794</span> fit_p1 = <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a24cd6a0c96ef8c720e371bb31ac0a479">Au4f_2p2</a>(coef1, x)</div>
<div class="line"><a id="l00795" name="l00795"></a><span class="lineno"> 795</span> fit_p2 = <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a24cd6a0c96ef8c720e371bb31ac0a479">Au4f_2p2</a>(coef2, x)</div>
<div class="line"><a id="l00796" name="l00796"></a><span class="lineno"> 796</span> </div>
<div class="line"><a id="l00797" name="l00797"></a><span class="lineno"> 797</span> string traces = TraceNameList(<span class="stringliteral">&quot;&quot;</span>, <span class="stringliteral">&quot;;&quot;</span>, 1)</div>
<div class="line"><a id="l00798" name="l00798"></a><span class="lineno"> 798</span> if ((WhichListItem(s_fit_wave, traces, <span class="stringliteral">&quot;;&quot;</span>) &gt;= 0) &amp;&amp; (WhichListItem(s_fit_p1, traces, <span class="stringliteral">&quot;;&quot;</span>) &lt; 0))</div>
<div class="line"><a id="l00799" name="l00799"></a><span class="lineno"> 799</span> appendtograph fit_p1, fit_p2</div>
<div class="line"><a id="l00800" name="l00800"></a><span class="lineno"> 800</span> ModifyGraph lstyle($s_fit_p1)=2</div>
<div class="line"><a id="l00801" name="l00801"></a><span class="lineno"> 801</span> ModifyGraph lstyle($s_fit_p2)=2</div>
<div class="line"><a id="l00802" name="l00802"></a><span class="lineno"> 802</span> ModifyGraph rgb($s_fit_p1)=(0,0,65280)</div>
<div class="line"><a id="l00803" name="l00803"></a><span class="lineno"> 803</span> ModifyGraph rgb($s_fit_p2)=(0,0,65280)</div>
<div class="line"><a id="l00804" name="l00804"></a><span class="lineno"> 804</span> endif</div>
<div class="line"><a id="l00805" name="l00805"></a><span class="lineno"> 805</span>end</div>
</div>
<div class="line"><a id="l00806" name="l00806"></a><span class="lineno"> 806</span> </div>
<div class="foldopen" id="foldopen00807" data-start="{" data-end="}">
<div class="line"><a id="l00807" name="l00807"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#a709f7c4585b1d850ea8aae1885ac18cb"> 807</a></span>function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a709f7c4585b1d850ea8aae1885ac18cb">Au4f_2p3</a>(w, x): fitfunc</div>
<div class="line"><a id="l00808" name="l00808"></a><span class="lineno"> 808</span> <span class="comment">// Au 4f 5/2 and 7/2 3-component Voigt fit with a common gaussian width</span></div>
<div class="line"><a id="l00809" name="l00809"></a><span class="lineno"> 809</span> <span class="comment">// gaussian and lorentzian widths are specified as FWHM</span></div>
<div class="line"><a id="l00810" name="l00810"></a><span class="lineno"> 810</span> wave w <span class="comment">// parameters</span></div>
<div class="line"><a id="l00811" name="l00811"></a><span class="lineno"> 811</span> <span class="comment">// w[0] constant background</span></div>
<div class="line"><a id="l00812" name="l00812"></a><span class="lineno"> 812</span> <span class="comment">// w[1] linear background</span></div>
<div class="line"><a id="l00813" name="l00813"></a><span class="lineno"> 813</span> <span class="comment">// w[2] global gaussian FWHM</span></div>
<div class="line"><a id="l00814" name="l00814"></a><span class="lineno"> 814</span> <span class="comment">// w[3] 5/2 bulk area</span></div>
<div class="line"><a id="l00815" name="l00815"></a><span class="lineno"> 815</span> <span class="comment">// w[4] 5/2 bulk position</span></div>
<div class="line"><a id="l00816" name="l00816"></a><span class="lineno"> 816</span> <span class="comment">// w[5] 5/2 lorentzian FWHM</span></div>
<div class="line"><a id="l00817" name="l00817"></a><span class="lineno"> 817</span> <span class="comment">// w[6] 7/2 bulk area</span></div>
<div class="line"><a id="l00818" name="l00818"></a><span class="lineno"> 818</span> <span class="comment">// w[7] 7/2 bulk position</span></div>
<div class="line"><a id="l00819" name="l00819"></a><span class="lineno"> 819</span> <span class="comment">// w[8] 7/2 lorentzian FWHM</span></div>
<div class="line"><a id="l00820" name="l00820"></a><span class="lineno"> 820</span> <span class="comment">// w[9] surface/bulk area ratio</span></div>
<div class="line"><a id="l00821" name="l00821"></a><span class="lineno"> 821</span> <span class="comment">// w[10] surface core level shift</span></div>
<div class="line"><a id="l00822" name="l00822"></a><span class="lineno"> 822</span> <span class="comment">// w[11] 2nd layer/bulk area ratio</span></div>
<div class="line"><a id="l00823" name="l00823"></a><span class="lineno"> 823</span> <span class="comment">// w[12] 2nd layer core level shift</span></div>
<div class="line"><a id="l00824" name="l00824"></a><span class="lineno"> 824</span> variable x</div>
<div class="line"><a id="l00825" name="l00825"></a><span class="lineno"> 825</span> </div>
<div class="line"><a id="l00826" name="l00826"></a><span class="lineno"> 826</span> variable bg = w[0] + w[1] * x</div>
<div class="line"><a id="l00827" name="l00827"></a><span class="lineno"> 827</span> variable v = bg</div>
<div class="line"><a id="l00828" name="l00828"></a><span class="lineno"> 828</span> </div>
<div class="line"><a id="l00829" name="l00829"></a><span class="lineno"> 829</span> variable vc1 <span class="comment">// amplitude</span></div>
<div class="line"><a id="l00830" name="l00830"></a><span class="lineno"> 830</span> variable vc2 <span class="comment">// width</span></div>
<div class="line"><a id="l00831" name="l00831"></a><span class="lineno"> 831</span> variable vc3 <span class="comment">// position</span></div>
<div class="line"><a id="l00832" name="l00832"></a><span class="lineno"> 832</span> variable vc4 <span class="comment">// shape</span></div>
<div class="line"><a id="l00833" name="l00833"></a><span class="lineno"> 833</span> vc2 = 2 * sqrt(ln(2)) / w[2]</div>
<div class="line"><a id="l00834" name="l00834"></a><span class="lineno"> 834</span> </div>
<div class="line"><a id="l00835" name="l00835"></a><span class="lineno"> 835</span> <span class="comment">// 5/2 bulk</span></div>
<div class="line"><a id="l00836" name="l00836"></a><span class="lineno"> 836</span> vc1 = w[3] / sqrt(pi) * vc2</div>
<div class="line"><a id="l00837" name="l00837"></a><span class="lineno"> 837</span> vc3 = w[4]</div>
<div class="line"><a id="l00838" name="l00838"></a><span class="lineno"> 838</span> vc4 = vc2 * w[5] / 2</div>
<div class="line"><a id="l00839" name="l00839"></a><span class="lineno"> 839</span> v += vc1 * VoigtFunc(vc2 * (x - vc3), vc4)</div>
<div class="line"><a id="l00840" name="l00840"></a><span class="lineno"> 840</span> </div>
<div class="line"><a id="l00841" name="l00841"></a><span class="lineno"> 841</span> <span class="comment">// 5/2 surface</span></div>
<div class="line"><a id="l00842" name="l00842"></a><span class="lineno"> 842</span> vc1 = w[3] / sqrt(pi) * vc2 * w[9]</div>
<div class="line"><a id="l00843" name="l00843"></a><span class="lineno"> 843</span> vc3 = w[4] + w[10]</div>
<div class="line"><a id="l00844" name="l00844"></a><span class="lineno"> 844</span> vc4 = vc2 * w[5] / 2</div>
<div class="line"><a id="l00845" name="l00845"></a><span class="lineno"> 845</span> v += vc1 * VoigtFunc(vc2 * (x - vc3), vc4)</div>
<div class="line"><a id="l00846" name="l00846"></a><span class="lineno"> 846</span> </div>
<div class="line"><a id="l00847" name="l00847"></a><span class="lineno"> 847</span> <span class="comment">// 5/2 2nd layer</span></div>
<div class="line"><a id="l00848" name="l00848"></a><span class="lineno"> 848</span> vc1 = w[3] / sqrt(pi) * vc2 * w[11]</div>
<div class="line"><a id="l00849" name="l00849"></a><span class="lineno"> 849</span> vc3 = w[4] + w[12]</div>
<div class="line"><a id="l00850" name="l00850"></a><span class="lineno"> 850</span> vc4 = vc2 * w[5] / 2</div>
<div class="line"><a id="l00851" name="l00851"></a><span class="lineno"> 851</span> v += vc1 * VoigtFunc(vc2 * (x - vc3), vc4)</div>
<div class="line"><a id="l00852" name="l00852"></a><span class="lineno"> 852</span> </div>
<div class="line"><a id="l00853" name="l00853"></a><span class="lineno"> 853</span> <span class="comment">// 7/2 bulk</span></div>
<div class="line"><a id="l00854" name="l00854"></a><span class="lineno"> 854</span> vc1 = w[6] / sqrt(pi) * vc2</div>
<div class="line"><a id="l00855" name="l00855"></a><span class="lineno"> 855</span> vc3 = w[7]</div>
<div class="line"><a id="l00856" name="l00856"></a><span class="lineno"> 856</span> vc4 = vc2 * w[8] / 2</div>
<div class="line"><a id="l00857" name="l00857"></a><span class="lineno"> 857</span> v += vc1 * VoigtFunc(vc2 * (x - vc3), vc4)</div>
<div class="line"><a id="l00858" name="l00858"></a><span class="lineno"> 858</span> </div>
<div class="line"><a id="l00859" name="l00859"></a><span class="lineno"> 859</span> <span class="comment">// 7/2 surface</span></div>
<div class="line"><a id="l00860" name="l00860"></a><span class="lineno"> 860</span> vc1 = w[6] / sqrt(pi) * vc2 * w[9]</div>
<div class="line"><a id="l00861" name="l00861"></a><span class="lineno"> 861</span> vc3 = w[7] + w[10]</div>
<div class="line"><a id="l00862" name="l00862"></a><span class="lineno"> 862</span> vc4 = vc2 * w[8] / 2</div>
<div class="line"><a id="l00863" name="l00863"></a><span class="lineno"> 863</span> v += vc1 * VoigtFunc(vc2 * (x - vc3), vc4)</div>
<div class="line"><a id="l00864" name="l00864"></a><span class="lineno"> 864</span> </div>
<div class="line"><a id="l00865" name="l00865"></a><span class="lineno"> 865</span> <span class="comment">// 7/2 2nd layer</span></div>
<div class="line"><a id="l00866" name="l00866"></a><span class="lineno"> 866</span> vc1 = w[6] / sqrt(pi) * vc2 * w[11]</div>
<div class="line"><a id="l00867" name="l00867"></a><span class="lineno"> 867</span> vc3 = w[7] + w[12]</div>
<div class="line"><a id="l00868" name="l00868"></a><span class="lineno"> 868</span> vc4 = vc2 * w[8] / 2</div>
<div class="line"><a id="l00869" name="l00869"></a><span class="lineno"> 869</span> v += vc1 * VoigtFunc(vc2 * (x - vc3), vc4)</div>
<div class="line"><a id="l00870" name="l00870"></a><span class="lineno"> 870</span> </div>
<div class="line"><a id="l00871" name="l00871"></a><span class="lineno"> 871</span> return v</div>
<div class="line"><a id="l00872" name="l00872"></a><span class="lineno"> 872</span> </div>
<div class="line"><a id="l00873" name="l00873"></a><span class="lineno"> 873</span>end</div>
</div>
<div class="line"><a id="l00874" name="l00874"></a><span class="lineno"> 874</span> </div>
<div class="foldopen" id="foldopen00875" data-start="{" data-end="}">
<div class="line"><a id="l00875" name="l00875"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#a02368cc4adfbd746cd2f1e7d73884a61"> 875</a></span>function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a02368cc4adfbd746cd2f1e7d73884a61">ShowComponents_Au4f_2p3</a>(coef_wave, fit_wave)</div>
<div class="line"><a id="l00876" name="l00876"></a><span class="lineno"> 876</span> wave coef_wave</div>
<div class="line"><a id="l00877" name="l00877"></a><span class="lineno"> 877</span> wave fit_wave</div>
<div class="line"><a id="l00878" name="l00878"></a><span class="lineno"> 878</span> </div>
<div class="line"><a id="l00879" name="l00879"></a><span class="lineno"> 879</span> duplicate /free coef_wave, coef1, coef2, coef3</div>
<div class="line"><a id="l00880" name="l00880"></a><span class="lineno"> 880</span> coef1[9] = 0</div>
<div class="line"><a id="l00881" name="l00881"></a><span class="lineno"> 881</span> coef1[11] = 0</div>
<div class="line"><a id="l00882" name="l00882"></a><span class="lineno"> 882</span> </div>
<div class="line"><a id="l00883" name="l00883"></a><span class="lineno"> 883</span> coef2[3] *= coef_wave[9]</div>
<div class="line"><a id="l00884" name="l00884"></a><span class="lineno"> 884</span> coef2[4] += coef_wave[10]</div>
<div class="line"><a id="l00885" name="l00885"></a><span class="lineno"> 885</span> coef2[6] *= coef_wave[9]</div>
<div class="line"><a id="l00886" name="l00886"></a><span class="lineno"> 886</span> coef2[7] += coef_wave[10]</div>
<div class="line"><a id="l00887" name="l00887"></a><span class="lineno"> 887</span> coef2[9] = 0</div>
<div class="line"><a id="l00888" name="l00888"></a><span class="lineno"> 888</span> coef2[11] = 0</div>
<div class="line"><a id="l00889" name="l00889"></a><span class="lineno"> 889</span> </div>
<div class="line"><a id="l00890" name="l00890"></a><span class="lineno"> 890</span> coef3[3] *= coef_wave[11]</div>
<div class="line"><a id="l00891" name="l00891"></a><span class="lineno"> 891</span> coef3[4] += coef_wave[12]</div>
<div class="line"><a id="l00892" name="l00892"></a><span class="lineno"> 892</span> coef3[6] *= coef_wave[11]</div>
<div class="line"><a id="l00893" name="l00893"></a><span class="lineno"> 893</span> coef3[7] += coef_wave[12]</div>
<div class="line"><a id="l00894" name="l00894"></a><span class="lineno"> 894</span> coef3[9] = 0</div>
<div class="line"><a id="l00895" name="l00895"></a><span class="lineno"> 895</span> coef3[11] = 0</div>
<div class="line"><a id="l00896" name="l00896"></a><span class="lineno"> 896</span> </div>
<div class="line"><a id="l00897" name="l00897"></a><span class="lineno"> 897</span> string s_fit_wave = NameOfWave(fit_wave)</div>
<div class="line"><a id="l00898" name="l00898"></a><span class="lineno"> 898</span> string s_fit_p1 = s_fit_wave + <span class="stringliteral">&quot;_p1&quot;</span></div>
<div class="line"><a id="l00899" name="l00899"></a><span class="lineno"> 899</span> string s_fit_p2 = s_fit_wave + <span class="stringliteral">&quot;_p2&quot;</span></div>
<div class="line"><a id="l00900" name="l00900"></a><span class="lineno"> 900</span> string s_fit_p3 = s_fit_wave + <span class="stringliteral">&quot;_p3&quot;</span></div>
<div class="line"><a id="l00901" name="l00901"></a><span class="lineno"> 901</span> duplicate /o fit_wave, $(s_fit_p1) /wave=fit_p1</div>
<div class="line"><a id="l00902" name="l00902"></a><span class="lineno"> 902</span> duplicate /o fit_wave, $(s_fit_p2) /wave=fit_p2</div>
<div class="line"><a id="l00903" name="l00903"></a><span class="lineno"> 903</span> duplicate /o fit_wave, $(s_fit_p3) /wave=fit_p3</div>
<div class="line"><a id="l00904" name="l00904"></a><span class="lineno"> 904</span> </div>
<div class="line"><a id="l00905" name="l00905"></a><span class="lineno"> 905</span> fit_p1 = <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a24cd6a0c96ef8c720e371bb31ac0a479">Au4f_2p2</a>(coef1, x)</div>
<div class="line"><a id="l00906" name="l00906"></a><span class="lineno"> 906</span> fit_p2 = <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a24cd6a0c96ef8c720e371bb31ac0a479">Au4f_2p2</a>(coef2, x)</div>
<div class="line"><a id="l00907" name="l00907"></a><span class="lineno"> 907</span> fit_p3 = <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a24cd6a0c96ef8c720e371bb31ac0a479">Au4f_2p2</a>(coef3, x)</div>
<div class="line"><a id="l00908" name="l00908"></a><span class="lineno"> 908</span> </div>
<div class="line"><a id="l00909" name="l00909"></a><span class="lineno"> 909</span> string traces = TraceNameList(<span class="stringliteral">&quot;&quot;</span>, <span class="stringliteral">&quot;;&quot;</span>, 1)</div>
<div class="line"><a id="l00910" name="l00910"></a><span class="lineno"> 910</span> if ((WhichListItem(s_fit_wave, traces, <span class="stringliteral">&quot;;&quot;</span>) &gt;= 0) &amp;&amp; (WhichListItem(s_fit_p1, traces, <span class="stringliteral">&quot;;&quot;</span>) &lt; 0))</div>
<div class="line"><a id="l00911" name="l00911"></a><span class="lineno"> 911</span> appendtograph fit_p1, fit_p2, fit_p3</div>
<div class="line"><a id="l00912" name="l00912"></a><span class="lineno"> 912</span> ModifyGraph lstyle($s_fit_p1)=2</div>
<div class="line"><a id="l00913" name="l00913"></a><span class="lineno"> 913</span> ModifyGraph lstyle($s_fit_p2)=2</div>
<div class="line"><a id="l00914" name="l00914"></a><span class="lineno"> 914</span> ModifyGraph lstyle($s_fit_p3)=2</div>
<div class="line"><a id="l00915" name="l00915"></a><span class="lineno"> 915</span> ModifyGraph rgb($s_fit_p1)=(0,0,65280)</div>
<div class="line"><a id="l00916" name="l00916"></a><span class="lineno"> 916</span> ModifyGraph rgb($s_fit_p2)=(0,0,65280)</div>
<div class="line"><a id="l00917" name="l00917"></a><span class="lineno"> 917</span> ModifyGraph rgb($s_fit_p3)=(0,0,65280)</div>
<div class="line"><a id="l00918" name="l00918"></a><span class="lineno"> 918</span> endif</div>
<div class="line"><a id="l00919" name="l00919"></a><span class="lineno"> 919</span>end</div>
</div>
<div class="line"><a id="l00920" name="l00920"></a><span class="lineno"> 920</span> </div>
<div class="foldopen" id="foldopen00930" data-start="{" data-end="}">
<div class="line"><a id="l00930" name="l00930"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#a4d20215153c0e0cee3870dfceded8bc9"> 930</a></span>function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#a4d20215153c0e0cee3870dfceded8bc9">FermiGaussConv</a>(pw, yw, xw) : FitFunc</div>
<div class="line"><a id="l00931" name="l00931"></a><span class="lineno"> 931</span> WAVE pw, yw, xw</div>
<div class="line"><a id="l00932" name="l00932"></a><span class="lineno"> 932</span> </div>
<div class="line"><a id="l00933" name="l00933"></a><span class="lineno"> 933</span> <span class="comment">// half width of temporary gaussian wave is pw[5] multiplied by this factor (may be fractional)</span></div>
<div class="line"><a id="l00934" name="l00934"></a><span class="lineno"> 934</span> variable precision_g = 5</div>
<div class="line"><a id="l00935" name="l00935"></a><span class="lineno"> 935</span> variable oversampling = 4</div>
<div class="line"><a id="l00936" name="l00936"></a><span class="lineno"> 936</span> </div>
<div class="line"><a id="l00937" name="l00937"></a><span class="lineno"> 937</span> <span class="comment">// calculate wave spacing based on minimum spacing of desired x points</span></div>
<div class="line"><a id="l00938" name="l00938"></a><span class="lineno"> 938</span> duplicate /free xw, xdw</div>
<div class="line"><a id="l00939" name="l00939"></a><span class="lineno"> 939</span> differentiate /p xw /d=xdw</div>
<div class="line"><a id="l00940" name="l00940"></a><span class="lineno"> 940</span> xdw = abs(xdw)</div>
<div class="line"><a id="l00941" name="l00941"></a><span class="lineno"> 941</span> variable xd = wavemin(xdw) / oversampling</div>
<div class="line"><a id="l00942" name="l00942"></a><span class="lineno"> 942</span> </div>
<div class="line"><a id="l00943" name="l00943"></a><span class="lineno"> 943</span> <span class="comment">// calculate gausswave size based on pw[5] and precision variable</span></div>
<div class="line"><a id="l00944" name="l00944"></a><span class="lineno"> 944</span> variable x0g = abs(pw[5]) * precision_g</div>
<div class="line"><a id="l00945" name="l00945"></a><span class="lineno"> 945</span> variable ng = 2 * floor(x0g / xd) + 1</div>
<div class="line"><a id="l00946" name="l00946"></a><span class="lineno"> 946</span> </div>
<div class="line"><a id="l00947" name="l00947"></a><span class="lineno"> 947</span> <span class="comment">// calculate fermiwave size based on desired range for yw</span></div>
<div class="line"><a id="l00948" name="l00948"></a><span class="lineno"> 948</span> variable emax = wavemax(xw)</div>
<div class="line"><a id="l00949" name="l00949"></a><span class="lineno"> 949</span> variable emin = wavemin(xw)</div>
<div class="line"><a id="l00950" name="l00950"></a><span class="lineno"> 950</span> variable x0f = max(abs(emax - pw[3]), abs(emin - pw[3])) + x0g</div>
<div class="line"><a id="l00951" name="l00951"></a><span class="lineno"> 951</span> variable ne = 2 * floor(x0f / xd) + 1</div>
<div class="line"><a id="l00952" name="l00952"></a><span class="lineno"> 952</span> </div>
<div class="line"><a id="l00953" name="l00953"></a><span class="lineno"> 953</span> <span class="comment">// create and calculate initial waves, normalize exponential</span></div>
<div class="line"><a id="l00954" name="l00954"></a><span class="lineno"> 954</span> make /d /n=(ng) /free gausswave</div>
<div class="line"><a id="l00955" name="l00955"></a><span class="lineno"> 955</span> make /d /n=(ne) /free fermiwave</div>
<div class="line"><a id="l00956" name="l00956"></a><span class="lineno"> 956</span> setscale/i x -x0g, x0g, <span class="stringliteral">&quot;&quot;</span>, gausswave</div>
<div class="line"><a id="l00957" name="l00957"></a><span class="lineno"> 957</span> setscale/i x -x0f, x0f, <span class="stringliteral">&quot;&quot;</span>, fermiwave</div>
<div class="line"><a id="l00958" name="l00958"></a><span class="lineno"> 958</span> </div>
<div class="line"><a id="l00959" name="l00959"></a><span class="lineno"> 959</span> gausswave = exp( - (x / pw[5] )^2 )</div>
<div class="line"><a id="l00960" name="l00960"></a><span class="lineno"> 960</span> fermiwave = 1 / (exp( x / (kBoltzmann * pw[4])) + 1.0 )</div>
<div class="line"><a id="l00961" name="l00961"></a><span class="lineno"> 961</span> </div>
<div class="line"><a id="l00962" name="l00962"></a><span class="lineno"> 962</span> <span class="comment">// calculate the convolution</span></div>
<div class="line"><a id="l00963" name="l00963"></a><span class="lineno"> 963</span> duplicate /free fermiwave, resultwave</div>
<div class="line"><a id="l00964" name="l00964"></a><span class="lineno"> 964</span> Convolve /a gausswave, resultwave</div>
<div class="line"><a id="l00965" name="l00965"></a><span class="lineno"> 965</span> variable rmax = wavemax(resultwave)</div>
<div class="line"><a id="l00966" name="l00966"></a><span class="lineno"> 966</span> resultwave /= rmax</div>
<div class="line"><a id="l00967" name="l00967"></a><span class="lineno"> 967</span> </div>
<div class="line"><a id="l00968" name="l00968"></a><span class="lineno"> 968</span> <span class="comment">// prepare output</span></div>
<div class="line"><a id="l00969" name="l00969"></a><span class="lineno"> 969</span> ng = numpnts(resultwave)</div>
<div class="line"><a id="l00970" name="l00970"></a><span class="lineno"> 970</span> x0g = xd * (ng - 1) / 2</div>
<div class="line"><a id="l00971" name="l00971"></a><span class="lineno"> 971</span> setscale/i x -x0g, x0g, <span class="stringliteral">&quot;&quot;</span>, resultwave</div>
<div class="line"><a id="l00972" name="l00972"></a><span class="lineno"> 972</span> </div>
<div class="line"><a id="l00973" name="l00973"></a><span class="lineno"> 973</span> yw = pw[2] * resultwave(xw[p] - pw[3]) + pw[0] + pw[1] * xw[p]</div>
<div class="line"><a id="l00974" name="l00974"></a><span class="lineno"> 974</span>end</div>
</div>
<div class="line"><a id="l00975" name="l00975"></a><span class="lineno"> 975</span> </div>
<div class="line"><a id="l00976" name="l00976"></a><span class="lineno"> 976</span> </div>
<div class="foldopen" id="foldopen00980" data-start="{" data-end="}">
<div class="line"><a id="l00980" name="l00980"></a><span class="lineno"><a class="line" href="pearl-fitfuncs_8ipf.html#af07f887f3ba8e3e35c9214df8bb6a49f"> 980</a></span>function <a class="code hl_function" href="pearl-fitfuncs_8ipf.html#af07f887f3ba8e3e35c9214df8bb6a49f">ShirleyBG</a>(w, bg, p1, p2)</div>
<div class="line"><a id="l00981" name="l00981"></a><span class="lineno"> 981</span> wave w</div>
<div class="line"><a id="l00982" name="l00982"></a><span class="lineno"> 982</span> wave bg</div>
<div class="line"><a id="l00983" name="l00983"></a><span class="lineno"> 983</span> variable p1, p2</div>
<div class="line"><a id="l00984" name="l00984"></a><span class="lineno"> 984</span> </div>
<div class="line"><a id="l00985" name="l00985"></a><span class="lineno"> 985</span> duplicate /o w, bg</div>
<div class="line"><a id="l00986" name="l00986"></a><span class="lineno"> 986</span> integrate /meth=1 w /d=bg</div>
<div class="line"><a id="l00987" name="l00987"></a><span class="lineno"> 987</span> </div>
<div class="line"><a id="l00988" name="l00988"></a><span class="lineno"> 988</span> variable bg1 = bg[p1]</div>
<div class="line"><a id="l00989" name="l00989"></a><span class="lineno"> 989</span> variable bg2 = bg[p2]</div>
<div class="line"><a id="l00990" name="l00990"></a><span class="lineno"> 990</span> bg -= bg1</div>
<div class="line"><a id="l00991" name="l00991"></a><span class="lineno"> 991</span> bg /= bg2 - bg1</div>
<div class="line"><a id="l00992" name="l00992"></a><span class="lineno"> 992</span> bg *= w[p2] - w[p1]</div>
<div class="line"><a id="l00993" name="l00993"></a><span class="lineno"> 993</span> bg += w[p1]</div>
<div class="line"><a id="l00994" name="l00994"></a><span class="lineno"> 994</span>end</div>
</div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_a02368cc4adfbd746cd2f1e7d73884a61"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#a02368cc4adfbd746cd2f1e7d73884a61">ShowComponents_Au4f_2p3</a></div><div class="ttdeci">variable ShowComponents_Au4f_2p3(wave coef_wave, wave fit_wave)</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00875">pearl-fitfuncs.ipf:875</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_a13a5ee22049d9a3379cd6e55654e70a3"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#a13a5ee22049d9a3379cd6e55654e70a3">Au4f</a></div><div class="ttdeci">variable Au4f(wave w, variable x)</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00677">pearl-fitfuncs.ipf:677</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_a1e729418252bf0d05ea6ec5cbd65b834"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#a1e729418252bf0d05ea6ec5cbd65b834">ds2_bg</a></div><div class="ttdeci">threadsafe variable ds2_bg(wave w, variable x)</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00319">pearl-fitfuncs.ipf:319</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_a24cd6a0c96ef8c720e371bb31ac0a479"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#a24cd6a0c96ef8c720e371bb31ac0a479">Au4f_2p2</a></div><div class="ttdeci">variable Au4f_2p2(wave w, variable x)</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00722">pearl-fitfuncs.ipf:722</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_a2c6547164c0b46efecf4d372ea04c263"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#a2c6547164c0b46efecf4d372ea04c263">MultiGaussLinBG_AO</a></div><div class="ttdeci">threadsafe variable MultiGaussLinBG_AO(wave pw, wave yw, wave xw)</div><div class="ttdoc">multiple gaussian peaks on a linear background fit function (all at once).</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00080">pearl-fitfuncs.ipf:80</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_a4d20215153c0e0cee3870dfceded8bc9"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#a4d20215153c0e0cee3870dfceded8bc9">FermiGaussConv</a></div><div class="ttdeci">variable FermiGaussConv(wave pw, wave yw, wave xw)</div><div class="ttdoc">convolution of Fermi-Dirac distribution and a Gaussian.</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00930">pearl-fitfuncs.ipf:930</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_a5a2a03026b88f3dd99214ab1b26e6f80"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#a5a2a03026b88f3dd99214ab1b26e6f80">ds6_bg</a></div><div class="ttdeci">variable ds6_bg(wave w, variable x)</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00388">pearl-fitfuncs.ipf:388</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_a704de4b170620d07b75f2093fe052272"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#a704de4b170620d07b75f2093fe052272">MultiVoigtLinBG</a></div><div class="ttdeci">threadsafe variable MultiVoigtLinBG(wave w, variable x)</div><div class="ttdoc">multiple voigt peaks on a linear background fit function.</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00190">pearl-fitfuncs.ipf:190</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_a709f7c4585b1d850ea8aae1885ac18cb"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#a709f7c4585b1d850ea8aae1885ac18cb">Au4f_2p3</a></div><div class="ttdeci">variable Au4f_2p3(wave w, variable x)</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00807">pearl-fitfuncs.ipf:807</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_a819902ab9f541b75a0fd33a7b52465d0"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#a819902ab9f541b75a0fd33a7b52465d0">Fit_DoniachSunjicBroad</a></div><div class="ttdeci">variable Fit_DoniachSunjicBroad(wave pw, wave yw, wave xw, wave ww)</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00641">pearl-fitfuncs.ipf:641</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_a81da09e30e2800703dd178248f0c55be"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#a81da09e30e2800703dd178248f0c55be">MultiVoigtLinBG_AO</a></div><div class="ttdeci">threadsafe variable MultiVoigtLinBG_AO(wave pw, wave yw, wave xw)</div><div class="ttdoc">multiple voigt peaks on a linear background fit function.</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00224">pearl-fitfuncs.ipf:224</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_a84a0278284332631682ce032018d1716"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#a84a0278284332631682ce032018d1716">ShowComponents_Au4f_2p2</a></div><div class="ttdeci">variable ShowComponents_Au4f_2p2(wave coef_wave, wave fit_wave)</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00776">pearl-fitfuncs.ipf:776</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_a9d110819fa3cd2173f3103724e394fdf"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#a9d110819fa3cd2173f3103724e394fdf">DoniachSunjicBroadS</a></div><div class="ttdeci">threadsafe variable DoniachSunjicBroadS(DoniachSunjicStruct *s)</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00470">pearl-fitfuncs.ipf:470</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_aaa48428994f8720a12e7237ef43e86ea"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#aaa48428994f8720a12e7237ef43e86ea">DoniachSunjic</a></div><div class="ttdeci">threadsafe variable DoniachSunjic(variable x, variable amp, variable pos, variable sing, variable fwhm)</div><div class="ttdoc">Doniach-Sunjic line shape.</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00253">pearl-fitfuncs.ipf:253</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_aad1418e71830c1ec71d7dd62b2ecf9ba"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#aad1418e71830c1ec71d7dd62b2ecf9ba">MultiGaussLinBG</a></div><div class="ttdeci">threadsafe variable MultiGaussLinBG(wave w, variable x)</div><div class="ttdoc">multiple gaussian peaks on a linear background fit function.</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00045">pearl-fitfuncs.ipf:45</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_ab32134566b2573672ac674565deebd36"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#ab32134566b2573672ac674565deebd36">ds4_bg</a></div><div class="ttdeci">variable ds4_bg(wave w, variable x)</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00347">pearl-fitfuncs.ipf:347</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_aca0bf4ff35794a459e15a3b358dbfa04"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#aca0bf4ff35794a459e15a3b358dbfa04">DblDoubletGaussLinBG_AO</a></div><div class="ttdeci">threadsafe variable DblDoubletGaussLinBG_AO(wave pw, wave yw, wave xw)</div><div class="ttdoc">two doublet gaussian peaks on a linear background fit function (all at once).</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00157">pearl-fitfuncs.ipf:157</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_adb438f665e51a8dd104a37cfead04f27"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#adb438f665e51a8dd104a37cfead04f27">DoubletGaussLinBG_AO</a></div><div class="ttdeci">threadsafe variable DoubletGaussLinBG_AO(wave pw, wave yw, wave xw)</div><div class="ttdoc">doublet gaussian peaks on a linear background fit function (all at once).</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00118">pearl-fitfuncs.ipf:118</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_ae2d138beb7cb39e8042487893095b461"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#ae2d138beb7cb39e8042487893095b461">DoniachSunjicBroad</a></div><div class="ttdeci">variable DoniachSunjicBroad(wave pw, wave yw, wave xw)</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00559">pearl-fitfuncs.ipf:559</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_af07f887f3ba8e3e35c9214df8bb6a49f"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#af07f887f3ba8e3e35c9214df8bb6a49f">ShirleyBG</a></div><div class="ttdeci">variable ShirleyBG(wave w, wave bg, variable p1, variable p2)</div><div class="ttdoc">calculate the shirley background</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00980">pearl-fitfuncs.ipf:980</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_af62cb65b7444ff60e956a45bd5d0ec27"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#af62cb65b7444ff60e956a45bd5d0ec27">ds1_bg</a></div><div class="ttdeci">threadsafe variable ds1_bg(wave w, variable x)</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00296">pearl-fitfuncs.ipf:296</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_af669aa08d0c32d3647007155f4b7ea3c"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#af669aa08d0c32d3647007155f4b7ea3c">MultiDoniachSunjicLinBG</a></div><div class="ttdeci">threadsafe variable MultiDoniachSunjicLinBG(wave w, variable x)</div><div class="ttdoc">multiple doniach-sunjic peaks on a linear background fit function.</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00280">pearl-fitfuncs.ipf:280</a></div></div>
<div class="ttc" id="apearl-fitfuncs_8ipf_html_aff8e8b103c32c8e723b57ce7ad5ef0f5"><div class="ttname"><a href="pearl-fitfuncs_8ipf.html#aff8e8b103c32c8e723b57ce7ad5ef0f5">Calc_DoniachSunjicBroad</a></div><div class="ttdeci">variable Calc_DoniachSunjicBroad(wave pw, wave yw)</div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00620">pearl-fitfuncs.ipf:620</a></div></div>
<div class="ttc" id="astruct_doniach_sunjic_struct_html"><div class="ttname"><a href="struct_doniach_sunjic_struct.html">DoniachSunjicStruct</a></div><div class="ttdef"><b>Definition</b> <a href="pearl-fitfuncs_8ipf_source.html#l00449">pearl-fitfuncs.ipf:449</a></div></div>
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