diff --git a/tools/XdsIntegrateParser.cpp b/tools/XdsIntegrateParser.cpp index 41a908aa..7db549be 100644 --- a/tools/XdsIntegrateParser.cpp +++ b/tools/XdsIntegrateParser.cpp @@ -26,24 +26,28 @@ IntegrateMap ParseXdsIntegrateHkl(const std::string& filename) { std::istringstream iss(line); int32_t h, k, l; double I, sigma; + double xcal, ycal, zcal, rlp, peak, corr; + int32_t maxc; - if (!(iss >> l >> k >> h >> I >> sigma)) { + if (!(iss >> l >> k >> h >> I >> sigma >> xcal >> ycal >> zcal >> rlp >> peak >> corr >> maxc)) { continue; } HKLData entry; - entry.h = h; + entry.h = -h; entry.k = k; entry.l = l; entry.I = I; entry.sigma = sigma; + entry.rlp = rlp; + entry.image_number = zcal; double v = 0.0; while (iss >> v) { entry.tail.push_back(v); } - result[hkl_key_16(h, k, l)].push_back(std::move(entry)); + result[hkl_key_16(-h, k, l)].push_back(std::move(entry)); } return result; @@ -87,30 +91,34 @@ CcHalfByResolutionResult ComputeCcByResolution( const auto& xds_list = it->second; - double i_ours = SumIntensity(ours_list); - double i_xds = SumIntensity(xds_list); + for (const auto &i_x: xds_list) { + for (const auto &i_o: ours_list) { + if (std::fabs(i_x.image_number - i_o.image_number) > 30.0) + continue; - int64_t h = ours_list.front().h; - int64_t k = ours_list.front().k; - int64_t l = ours_list.front().l; + int64_t h = i_x.h; + int64_t k = i_x.k; + int64_t l = i_x.l; - Coord recip = astar * h + bstar * k + cstar * l; - double recip_len = std::sqrt(recip.x * recip.x + recip.y * recip.y + recip.z * recip.z); - if (recip_len <= 0.0) - continue; + Coord recip = astar * h + bstar * k + cstar * l; + double recip_len = std::sqrt(recip.x * recip.x + recip.y * recip.y + recip.z * recip.z); + if (recip_len <= 0.0) + continue; - float d = static_cast(1.0 / recip_len); - auto shell = shells.GetShell(d); - if (!shell) - continue; + float d = static_cast(1.0 / recip_len); + auto shell = shells.GetShell(d); + if (!shell) + continue; - int idx = shell.value(); - n[idx] += 1; - sum_x[idx] += i_ours; - sum_y[idx] += i_xds; - sum_x2[idx] += i_ours * i_ours; - sum_y2[idx] += i_xds * i_xds; - sum_xy[idx] += i_ours * i_xds; + int idx = shell.value(); + n[idx] += 1; + sum_x[idx] += i_o.I; + sum_y[idx] += i_x.I; + sum_x2[idx] += i_o.I * i_o.I; + sum_y2[idx] += i_x.I * i_x.I; + sum_xy[idx] += i_o.I * i_x.I; + } + } } CcHalfByResolutionResult result; diff --git a/tools/XdsIntegrateParser.h b/tools/XdsIntegrateParser.h index eab0cef1..776e220b 100644 --- a/tools/XdsIntegrateParser.h +++ b/tools/XdsIntegrateParser.h @@ -31,7 +31,11 @@ struct HKLData { int64_t h ,k,l; double I = 0.0; double sigma = 0.0; - float last_image = 0; + int32_t last_image = 0; + int32_t count = 0; + float rlp = 0.0; + float image_number = -100; + std::vector tail; // any remaining numeric columns }; diff --git a/tools/jfjoch_extract_hkl.cpp b/tools/jfjoch_extract_hkl.cpp index 61310e24..da1cad4f 100644 --- a/tools/jfjoch_extract_hkl.cpp +++ b/tools/jfjoch_extract_hkl.cpp @@ -86,14 +86,18 @@ int main(int argc, char **argv) { .k = r.k, .l = r.l, .I = r.I, - .last_image = r.image_number + .last_image = i, + .count = 1, + .rlp = r.lp, + .image_number = r.image_number }; bool found = false; if (it != agg.end()) { for (auto &val: it->second) { - if (val.last_image == r.image_number - 1) { + if (val.last_image == i - 1) { val.I += r.I; - val.last_image = r.image_number; + val.last_image = i; + val.count++; found = true; break; } @@ -107,15 +111,25 @@ int main(int argc, char **argv) { std::fstream f(output_filename, std::ios::out); for (const auto &[key, val]: agg) { if (!val.empty()) { - f << val[0].h << " " << val[0].k << " " << val[0].l << " " << val[0].I; - auto xds_it = xds_result.find(key); - if (xds_it != xds_result.end() && !xds_it->second.empty()) - f << " " << xds_it->second[0].I; - f << std::endl; + + if (xds_result.empty()) { + f << val[0].h << " " << val[0].k << " " << val[0].l << " " << val[0].I; + f << std::endl; + } else { + auto xds_it = xds_result.find(key); + if (xds_it != xds_result.end() && !xds_it->second.empty()) { + f << val[0].h << " " << val[0].k << " " << val[0].l << " " << val[0].I; + + f << " " << xds_it->second[0].I << " " << 1.0/val[0].rlp << " " << xds_it->second[0].rlp; + f << std::endl; + } + } + + } } - auto cc_result = ComputeCcByResolution(latt, agg,xds_result, 1.2, 50.0, 20); + auto cc_result = ComputeCcByResolution(latt, agg,xds_result, 1.0, 50.0, 25); for (int i = 0; i < cc_result.cc.size(); ++i) std::cout << 1/ std::sqrt(cc_result.shell_mean_one_over_d2[i]) << " " << cc_result.cc[i]* 100.0 << " " << cc_result.pairs[i] << std::endl;