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Enhanced simindex to capture all data for fourcircle.tcl Another change

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to remove capture
This commit is contained in:
koennecke
2015-04-20 11:21:41 +02:00
parent 005c35402a
commit 04906f672a
1 changed files with 85 additions and 0 deletions
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85
simindex.c
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@ -167,6 +167,88 @@ static int RunIndexCmd(pSICSOBJ self, SConnection * pCon, pHdb commandNode,
return status;
}
/*----------------------------------------------------------------------*/
static void InternalOutFunc(void *data, char *text)
{
pDynString tData = (pDynString) data;
if (tData!= NULL) {
DynStringConcat(tData, text);
}
}
/*-------------------------------------------------------------------------*/
static int RunIntIndexCmd(pSICSOBJ self, SConnection * pCon, pHdb commandNode,
pHdb par[], int nPar)
{
int i, j, status, err;
pSingleDiff diffi;
pSICSOBJ reflist;
double ang[5], z1[3];
IndexSolution is;
MATRIX ub;
pHdb nSol = NULL;
pDynString tData;
char fString[512];
tData = CreateDynString(256,256);
SimIdxSetLambda(SXGetLambda());
SimIdxSetCell((double *) SXGetCell());
SimIdxSetSpacegroup(SXGetSpaceGroup());
SimIdxOutput(tData, InternalOutFunc, 10);
reflist = SXGetReflectionList();
diffi = SXGetDiffractometer();
SimIdxClearReflection();
for (i = 0; i < ReflectionListCount(reflist); i++) {
GetRefAngles(reflist, i, ang);
diffi->calcZ1(diffi, GetRefName(reflist, i), z1);
SimIdxAddReflection(z1);
}
nSol = GetHipadabaNode(self->objectNode,"nsolutions");
assert(nSol != NULL);
status = SimIdxRun();
filterSolutions();
if (status == 1) {
if (SimIdxGetNSolutions() < 1) {
DynStringConcat(tData,"No solutions were found\n");
UpdateHipadabaPar(nSol,MakeHdbInt(0), pCon);
return 0;
}
DynStringConcat(tData, "Indexing Suggestions:\n");
UpdateHipadabaPar(nSol,MakeHdbInt(SimIdxGetNSolutions()), pCon);
for (i = 0; i < SimIdxGetNSolutions(); i++) {
is = SimIdxGetSolution(i);
snprintf(fString,sizeof(fString), "Solution No : %d, GOF = %6.3f\n", i,
is.diff * 100);
DynStringConcat(tData,fString);
for (j = 0; j < 3; j++) {
if (is.originalID[j] != 999) {
snprintf(fString,sizeof(fString)," Ref = %2d, HKL = %4d %4d %4d \n",
is.originalID[j], is.h[j], is.k[j], is.l[j]);
DynStringConcat(tData,fString);
}
}
SCPrintf(pCon,eLog," UB:");
DynStringConcat(tData," UB\n");
ub = calcUBForSolution(is,&err);
if(ub != NULL) { /* should never happen, as filtered */
for(j = 0; j < 3; j++){
snprintf(fString,sizeof(fString)," %8.5f %8.5f %8.5f\n",
ub[j][0], ub[j][1], ub[j][2]);
DynStringConcat(tData,fString);
}
}
}
}
SCWrite(pCon,GetCharArray(tData),eValue);
DeleteDynString(tData);
return status;
}
/*-----------------------------------------------------------------------*/
static int ChooseCmd(pSICSOBJ self, SConnection * pCon, pHdb commandNode,
pHdb par[], int nPar)
@ -315,6 +397,9 @@ void InitSimpleIndex(SConnection * pCon, SicsInterp * pSics)
cmd = AddSICSHdbPar(pNew->objectNode, "run", usUser,
MakeSICSFunc(RunIndexCmd));
cmd = AddSICSHdbPar(pNew->objectNode, "runint", usUser,
MakeSICSFunc(RunIntIndexCmd));
cmd = AddSICSHdbPar(pNew->objectNode, "choose", usUser,
MakeSICSFunc(ChooseCmd));
cmd = AddSICSHdbPar(cmd, "solution", usUser, MakeHdbInt(0));