From a98bcf5c2ac97f7f2fdd6eac95ab63603a1188b0 Mon Sep 17 00:00:00 2001 From: HanatoK Date: Sat, 22 Apr 2023 04:42:55 -0500 Subject: [PATCH 1/3] DRR: add output of zgrad for debugging and inspecting the spring forces Also with some minor cleanups of the code and docs. --- .../drr/rt-egabf/estimator.zgrad.reference | 12 + regtest/drr/rt-extract/test.zgrad.reference | 102 + .../rt-extract2dpbc/eabf2dpbc.zgrad.reference | 32403 ++++++++++++++++ .../merged.zgrad.reference | 202 + .../eabf_win1+eabf_win2.zgrad.reference | 202 + .../eabf_dist.hist.zgrad.reference | 36 + .../eabf_dist.zgrad.reference | 9 + .../drr/rt-multirep/eabf.0.zgrad.reference | 12 + .../drr/rt-multirep/eabf.1.zgrad.reference | 12 + .../drr/rt-noczar/eabf_dist.zgrad.reference | 9 + .../drr/rt-pmf1d/eabf_dist.zgrad.reference | 9 + .../rt-reflectingwall/eabf.zgrad.reference | 12 + src/drr/DRR.cpp | 46 +- src/drr/DRR.h | 2 +- src/drr/DynamicReferenceRestraining.cpp | 10 +- src/drr/drrtool.cpp | 4 +- 16 files changed, 33059 insertions(+), 23 deletions(-) create mode 100644 regtest/drr/rt-egabf/estimator.zgrad.reference create mode 100644 regtest/drr/rt-extract/test.zgrad.reference create mode 100644 regtest/drr/rt-extract2dpbc/eabf2dpbc.zgrad.reference create mode 100644 regtest/drr/rt-merge-different-dirs/merged.zgrad.reference create mode 100644 regtest/drr/rt-merge/eabf_win1+eabf_win2.zgrad.reference create mode 100644 regtest/drr/rt-mergehistoryfiles/eabf_dist.hist.zgrad.reference create mode 100644 regtest/drr/rt-mergehistoryfiles/eabf_dist.zgrad.reference create mode 100644 regtest/drr/rt-multirep/eabf.0.zgrad.reference create mode 100644 regtest/drr/rt-multirep/eabf.1.zgrad.reference create mode 100644 regtest/drr/rt-noczar/eabf_dist.zgrad.reference create mode 100644 regtest/drr/rt-pmf1d/eabf_dist.zgrad.reference create mode 100644 regtest/drr/rt-reflectingwall/eabf.zgrad.reference diff --git a/regtest/drr/rt-egabf/estimator.zgrad.reference b/regtest/drr/rt-egabf/estimator.zgrad.reference new file 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73.370598492 + 1.475000000 83.308784411 + 1.485000000 86.628596169 + 1.495000000 84.672908023 + 1.505000000 97.632974859 + 1.515000000 98.653455005 + 1.525000000 93.395538500 + 1.535000000 97.294175539 + 1.545000000 87.270243030 + 1.555000000 96.231858091 + 1.565000000 106.355044973 + 1.575000000 115.535239477 + 1.585000000 112.079302224 + 1.595000000 102.910642082 + 1.605000000 99.950011368 + 1.615000000 101.161297603 + 1.625000000 100.498263280 + 1.635000000 107.400838403 + 1.645000000 102.100299668 + 1.655000000 109.442099323 + 1.665000000 112.950354525 + 1.675000000 96.525654121 + 1.685000000 88.563242037 + 1.695000000 93.974633950 + 1.705000000 100.761934865 + 1.715000000 110.826725293 + 1.725000000 101.993265770 + 1.735000000 98.144165721 + 1.745000000 89.835802809 + 1.755000000 94.491007621 + 1.765000000 91.816637831 + 1.775000000 95.559795647 + 1.785000000 107.698778227 + 1.795000000 96.934440553 + 1.805000000 95.326953100 + 1.815000000 88.036116087 + 1.825000000 88.087476170 + 1.835000000 88.339388073 + 1.845000000 97.634089866 + 1.855000000 95.417611349 + 1.865000000 92.620959418 + 1.875000000 102.786255848 + 1.885000000 109.216849528 + 1.895000000 107.793586653 + 1.905000000 92.810488508 + 1.915000000 89.727880843 + 1.925000000 89.571859351 + 1.935000000 95.186405456 + 1.945000000 88.103970919 + 1.955000000 88.274905848 + 1.965000000 74.345638129 + 1.975000000 79.709545634 + 1.985000000 79.165970826 + 1.995000000 83.954590289 + 2.005000000 82.484682769 + 2.015000000 83.481147168 + 2.025000000 75.454519491 + 2.035000000 81.800284979 + 2.045000000 89.585879265 + 2.055000000 67.610423257 + 2.065000000 69.718579281 + 2.075000000 81.667939098 + 2.085000000 94.821704081 + 2.095000000 91.431633756 + 2.105000000 83.252444820 + 2.115000000 79.388558789 + 2.125000000 70.338322715 + 2.135000000 74.422404857 + 2.145000000 73.190073860 + 2.155000000 67.210920525 + 2.165000000 92.249712619 + 2.175000000 64.220154607 + 2.185000000 52.727370026 + 2.195000000 46.707942044 + 2.205000000 39.337988889 + 2.215000000 45.395109853 + 2.225000000 50.290421401 + 2.235000000 52.474515120 + 2.245000000 36.964645992 + 2.255000000 41.071883538 + 2.265000000 43.474113213 + 2.275000000 37.793666122 + 2.285000000 46.798835658 + 2.295000000 46.127574462 + 2.305000000 41.708803533 + 2.315000000 27.963350110 + 2.325000000 31.453972257 + 2.335000000 22.333663918 + 2.345000000 20.209000500 + 2.355000000 15.342490647 + 2.365000000 20.278646595 + 2.375000000 14.757313468 + 2.385000000 15.895500975 + 2.395000000 22.250925155 + 2.405000000 25.520021410 + 2.415000000 6.307087133 + 2.425000000 7.408263856 + 2.435000000 15.307351593 + 2.445000000 2.948056202 + 2.455000000 4.013616535 + 2.465000000 23.579721279 + 2.475000000 25.427016178 + 2.485000000 5.159772528 + 2.495000000 3.168669880 + 2.505000000 1.308397610 + 2.515000000 6.411087977 + 2.525000000 -1.646704683 + 2.535000000 19.620371851 + 2.545000000 10.313078141 + 2.555000000 19.691579434 + 2.565000000 10.744040978 + 2.575000000 1.503094417 + 2.585000000 -10.965956203 + 2.595000000 5.011094827 + 2.605000000 22.361007310 + 2.615000000 9.448475934 + 2.625000000 9.606150695 + 2.635000000 13.102339525 + 2.645000000 21.684821056 + 2.655000000 14.622871121 + 2.665000000 24.422400729 + 2.675000000 20.213533509 + 2.685000000 19.813678707 + 2.695000000 17.053900169 + 2.705000000 23.011747219 + 2.715000000 12.305441180 + 2.725000000 30.479698952 + 2.735000000 16.178286904 + 2.745000000 24.314483473 + 2.755000000 28.171370286 + 2.765000000 23.668488405 + 2.775000000 18.771037181 + 2.785000000 35.141983755 + 2.795000000 22.567181751 + 2.805000000 26.823668206 + 2.815000000 23.561593049 + 2.825000000 15.382423595 + 2.835000000 19.953098210 + 2.845000000 19.950131654 + 2.855000000 6.707104612 + 2.865000000 8.886239705 + 2.875000000 9.526480667 + 2.885000000 23.474271351 + 2.895000000 42.426658299 + 2.905000000 37.767414534 + 2.915000000 30.772889924 + 2.925000000 29.898863041 + 2.935000000 28.665091038 + 2.945000000 14.298079174 + 2.955000000 17.715755934 + 2.965000000 20.602186864 + 2.975000000 10.455702998 + 2.985000000 15.373652581 + 2.995000000 23.681666985 + 3.005000000 36.811282486 + 3.015000000 42.711761124 + 3.025000000 51.543055648 + 3.035000000 34.578194008 + 3.045000000 43.126664307 + 3.055000000 49.734532827 + 3.065000000 47.048633288 + 3.075000000 36.767654561 + 3.085000000 56.331566954 + 3.095000000 74.436171127 + 3.105000000 78.017812597 + 3.115000000 69.302910908 + 3.125000000 85.506706846 + 3.135000000 98.601893739 + 3.145000000 134.814413621 + 3.155000000 146.364273061 + 3.165000000 161.473519663 + 3.175000000 147.006881804 + 3.185000000 126.560303826 + 3.195000000 99.406458652 diff --git a/regtest/drr/rt-mergehistoryfiles/eabf_dist.hist.zgrad.reference b/regtest/drr/rt-mergehistoryfiles/eabf_dist.hist.zgrad.reference new file mode 100644 index 0000000000..6f507ddb25 --- /dev/null +++ b/regtest/drr/rt-mergehistoryfiles/eabf_dist.hist.zgrad.reference @@ -0,0 +1,36 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.000000000 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.159289706 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.325931559 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.496740662 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 diff --git a/regtest/drr/rt-mergehistoryfiles/eabf_dist.zgrad.reference b/regtest/drr/rt-mergehistoryfiles/eabf_dist.zgrad.reference new file mode 100644 index 0000000000..587854a39a --- /dev/null +++ b/regtest/drr/rt-mergehistoryfiles/eabf_dist.zgrad.reference @@ -0,0 +1,9 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.496740662 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 diff --git a/regtest/drr/rt-multirep/eabf.0.zgrad.reference b/regtest/drr/rt-multirep/eabf.0.zgrad.reference new file mode 100644 index 0000000000..18b07e24db --- /dev/null +++ b/regtest/drr/rt-multirep/eabf.0.zgrad.reference @@ -0,0 +1,12 @@ +# 2 +# -3.14159265358979312 2.09439510239319526 3 1 +# -3.14159265358979312 2.09439510239319526 3 1 + -2.094395102 -2.094395102 0.005123154 0.057978301 + -2.094395102 0.000000000 0.000000000 0.000000000 + -2.094395102 2.094395102 0.194668554 0.339749178 + 0.000000000 -2.094395102 0.000000000 0.000000000 + 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000000000 2.094395102 0.000000000 0.000000000 + 2.094395102 -2.094395102 0.306073021 0.180202151 + 2.094395102 0.000000000 0.000000000 0.000000000 + 2.094395102 2.094395102 0.380310191 0.447175380 diff --git a/regtest/drr/rt-multirep/eabf.1.zgrad.reference b/regtest/drr/rt-multirep/eabf.1.zgrad.reference new file mode 100644 index 0000000000..18b07e24db --- /dev/null +++ b/regtest/drr/rt-multirep/eabf.1.zgrad.reference @@ -0,0 +1,12 @@ +# 2 +# -3.14159265358979312 2.09439510239319526 3 1 +# -3.14159265358979312 2.09439510239319526 3 1 + -2.094395102 -2.094395102 0.005123154 0.057978301 + -2.094395102 0.000000000 0.000000000 0.000000000 + -2.094395102 2.094395102 0.194668554 0.339749178 + 0.000000000 -2.094395102 0.000000000 0.000000000 + 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000000000 2.094395102 0.000000000 0.000000000 + 2.094395102 -2.094395102 0.306073021 0.180202151 + 2.094395102 0.000000000 0.000000000 0.000000000 + 2.094395102 2.094395102 0.380310191 0.447175380 diff --git a/regtest/drr/rt-noczar/eabf_dist.zgrad.reference b/regtest/drr/rt-noczar/eabf_dist.zgrad.reference new file mode 100644 index 0000000000..587854a39a --- /dev/null +++ b/regtest/drr/rt-noczar/eabf_dist.zgrad.reference @@ -0,0 +1,9 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.496740662 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 diff --git a/regtest/drr/rt-pmf1d/eabf_dist.zgrad.reference b/regtest/drr/rt-pmf1d/eabf_dist.zgrad.reference new file mode 100644 index 0000000000..587854a39a --- /dev/null +++ b/regtest/drr/rt-pmf1d/eabf_dist.zgrad.reference @@ -0,0 +1,9 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.496740662 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 diff --git a/regtest/drr/rt-reflectingwall/eabf.zgrad.reference b/regtest/drr/rt-reflectingwall/eabf.zgrad.reference new file mode 100644 index 0000000000..9bd39ddbfa --- /dev/null +++ b/regtest/drr/rt-reflectingwall/eabf.zgrad.reference @@ -0,0 +1,12 @@ +# 2 +# -3.08000000000000007 1.55026544226496554 3 1 +# -3.10999999999999988 1.56026544226496533 3 1 + -2.304867279 -2.329867279 0.118145205 0.009010466 + -2.304867279 -0.769601837 0.000000000 0.000000000 + -2.304867279 0.790663606 0.000000000 0.000000000 + -0.754601837 -2.329867279 0.000000000 0.000000000 + -0.754601837 -0.769601837 0.000000000 0.000000000 + -0.754601837 0.790663606 0.000000000 0.000000000 + 0.795663606 -2.329867279 0.000000000 0.000000000 + 0.795663606 -0.769601837 0.000000000 0.000000000 + 0.795663606 0.790663606 0.000000000 0.000000000 diff --git a/src/drr/DRR.cpp b/src/drr/DRR.cpp index efbb610b2b..5f3ef46c1f 100644 --- a/src/drr/DRR.cpp +++ b/src/drr/DRR.cpp @@ -160,9 +160,9 @@ bool DRRForceGrid::store(const vector &pos, const vector &f, if (isInBoundary(pos)) { if (nsamples == 0) return true; - const size_t baseaddr = sampleAddress(pos) * ndims; - samples[baseaddr / ndims] += nsamples; - auto it_fa = begin(forces) + baseaddr; + const size_t baseaddr = sampleAddress(pos); + samples[baseaddr] += nsamples; + auto it_fa = begin(forces) + baseaddr * ndims; std::transform(begin(f), end(f), it_fa, it_fa, std::plus()); return true; } else { @@ -182,8 +182,8 @@ DRRForceGrid::getAccumulatedForces(const vector &pos) const { vector result(ndims, 0); if (!isInBoundary(pos)) return result; - const size_t baseaddr = sampleAddress(pos) * ndims; - std::copy(begin(forces) + baseaddr, begin(forces) + baseaddr + ndims, + const size_t force_addr = sampleAddress(pos) * ndims; + std::copy(begin(forces) + force_addr, begin(forces) + force_addr + ndims, begin(result)); return result; } @@ -352,8 +352,8 @@ void DRRForceGrid::write1DPMF(string filename) const { } void DRRForceGrid::writeAll(const string &filename, bool addition) const { - string countname = filename + suffix + ".count"; - string gradname = filename + suffix + ".grad"; + const string countname = filename + suffix + ".count"; + const string gradname = filename + suffix + ".grad"; vector pos(ndims, 0); FILE *pGrad, *pCount; if (addition) { @@ -394,7 +394,7 @@ void DRRForceGrid::writeAll(const string &filename, bool addition) const { } void DRRForceGrid::writeDivergence(const string &filename) const { - string divname = filename + suffix + ".div"; + const string divname = filename + suffix + ".div"; vector pos(ndims, 0); FILE *pDiv; pDiv = fopen(divname.c_str(), "w"); @@ -509,28 +509,44 @@ CZAR CZAR::mergewindow(const CZAR &cWA, const CZAR &cWB) { return result; } -void CZAR:: writeZCount(const string &filename, bool addition) const { - string countname = filename + ".zcount"; +void CZAR:: writeZCountZGrad(const string &filename, bool addition) const { + const string countname = filename + ".zcount"; + const string gradname = filename + ".zgrad"; vector pos(ndims, 0); FILE *pCount; + FILE *pGrad; if (addition) { pCount = fopen(countname.c_str(), "a"); + pGrad = fopen(gradname.c_str(), "a"); } else { pCount = fopen(countname.c_str(), "w"); + pGrad = fopen(gradname.c_str(), "w"); } - char *buffer; - buffer = (char *)malloc((sizeof(double)) * sampleSize * ndims); - setvbuf(pCount, buffer, _IOFBF, (sizeof(double)) * sampleSize * ndims); fwrite(headers.c_str(), sizeof(char), strlen(headers.c_str()), pCount); + fwrite(headers.c_str(), sizeof(char), strlen(headers.c_str()), pGrad); for (size_t i = 0; i < sampleSize; ++i) { for (size_t j = 0; j < ndims; ++j) { pos[j] = table[j][i]; fprintf(pCount, " %.9f", table[j][i]); + fprintf(pGrad, " %.9f", table[j][i]); } - fprintf(pCount, " %lu\n", getCount(pos, true)); + const size_t baseaddr = sampleAddress(pos); + const size_t current_sample = samples[baseaddr]; + fprintf(pCount, " %lu\n", current_sample); + if (current_sample == 0) { + for (size_t j = 0; j < ndims; ++j) { + fprintf(pGrad, " %.9f", 0.0); + } + } else { + for (size_t j = 0; j < ndims; ++j) { + const double grad = -1.0 * forces[baseaddr * ndims + j] / current_sample; + fprintf(pGrad, " %.9f", grad / outputunit); + } + } + fprintf(pGrad, "\n"); } fclose(pCount); - free(buffer); + fclose(pGrad); } } diff --git a/src/drr/DRR.h b/src/drr/DRR.h index 401b9cc8f3..6db4de7c4b 100644 --- a/src/drr/DRR.h +++ b/src/drr/DRR.h @@ -339,7 +339,7 @@ class CZAR : public DRRForceGrid { double getkbt() const { return kbt; } void setkbt(double p_kbt) { kbt = p_kbt; } static CZAR mergewindow(const CZAR &cWA, const CZAR &cWB); - void writeZCount(const string &filename, bool addition = false) const; + void writeZCountZGrad(const string &filename, bool addition = false) const; ~CZAR() {} private: diff --git a/src/drr/DynamicReferenceRestraining.cpp b/src/drr/DynamicReferenceRestraining.cpp index 3b4d4c0fde..af9842887a 100644 --- a/src/drr/DynamicReferenceRestraining.cpp +++ b/src/drr/DynamicReferenceRestraining.cpp @@ -86,7 +86,7 @@ It may be slow. I only change the Boltzmann constant and output precision in it. For new version and issues, please see: https://github.com/fhh2626/colvars -After running eABF/DRR, the \ref drr_tool utility can be used to extract the gradients and counts files from .drrstate. Naive(ABF) estimator's result is in .abf.grad and .abf.count files and CZAR estimator's result is in .czar.grad and .czar.count files. To get PMF, the abf_integrate(https://github.com/Colvars/colvars/tree/master/colvartools) is useful. +After running eABF/DRR, the \ref drr_tool utility can be used to extract the gradients and counts files from .drrstate. Naive(ABF) estimator's result is in .abf.grad and .abf.count files and CZAR estimator's result is in .czar.grad and .czar.count files. The additional .zcount and .zgrad files contain the number of samples of \f$\mathbf{\xi}\f$, and the negative of \f$\mathbf{\xi}\f$-averaged spring forces, respectively, which are mainly for inspecting and debugging purpose. To get PMF, the abf_integrate(https://github.com/Colvars/colvars/tree/master/colvartools) is useful for numerically integrating the .czar.grad file. \par Examples @@ -354,8 +354,8 @@ DynamicReferenceRestraining::DynamicReferenceRestraining( delim(getNumberOfArguments()), outputname(""), cptname(""), outputprefix(""), ndims(getNumberOfArguments()), dt(0.0), kbt(0.0), outputfreq(0.0), historyfreq(-1.0), isRestart(false), - useCZARestimator(true), useUIestimator(false), textoutput(false), - withExternalForce(false), withExternalFict(false), mergeHistoryFiles(false), + useCZARestimator(true), useUIestimator(false), mergeHistoryFiles(false), + textoutput(false), withExternalForce(false), withExternalFict(false), reflectingWall(getNumberOfArguments(), 0), maxFactors(getNumberOfArguments(), 1.0) { @@ -724,7 +724,7 @@ void DynamicReferenceRestraining::calculate() { ABFGrid.writeAll(outputprefix); if (useCZARestimator) { CZARestimator.writeAll(outputprefix); - CZARestimator.writeZCount(outputprefix); + CZARestimator.writeZCountZGrad(outputprefix); } } } @@ -738,7 +738,7 @@ void DynamicReferenceRestraining::calculate() { ABFGrid.writeAll(textfilename, mergeHistoryFiles); if (useCZARestimator) { CZARestimator.writeAll(textfilename, mergeHistoryFiles); - CZARestimator.writeZCount(textfilename, mergeHistoryFiles); + CZARestimator.writeZCountZGrad(textfilename, mergeHistoryFiles); } } else { const string filename = diff --git a/src/drr/drrtool.cpp b/src/drr/drrtool.cpp index 93447fe7c2..62c574dcd3 100644 --- a/src/drr/drrtool.cpp +++ b/src/drr/drrtool.cpp @@ -167,7 +167,7 @@ void drrtool::extractdrr(const vector &filename) { if (verbosity) std::cout << "Writing CZAR estimator files..." << '\n'; czarestimator.writeAll(outputname); - czarestimator.writeZCount(outputname); + czarestimator.writeZCountZGrad(outputname); } } @@ -217,7 +217,7 @@ void drrtool::mergewindows(const vector &filename, string outputname) { << "\" is used here, which may yield unexpected behavior.\n"; } cmerged.writeAll(outputname); - cmerged.writeZCount(outputname); + cmerged.writeZCountZGrad(outputname); amerged.writeAll(outputname); } From 347cd8e77250d28001ddedff432f8d15f14f0d95 Mon Sep 17 00:00:00 2001 From: HanatoK Date: Sat, 22 Apr 2023 05:01:50 -0500 Subject: [PATCH 2/3] DRR: document the changes and fix the bold symbol of \xi --- CHANGES/v2.9.md | 3 +++ src/drr/DynamicReferenceRestraining.cpp | 2 +- 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/CHANGES/v2.9.md b/CHANGES/v2.9.md index 993dd5d0d1..50745f8146 100644 --- a/CHANGES/v2.9.md +++ b/CHANGES/v2.9.md @@ -33,6 +33,9 @@ This page contains changes that will end up in 2.9 - the \ref SAXS CV now includes a new very efficient and accurate hybrid SAXS (hySAXS) algorithm that can be activated using the keyword `ONEBEAD`. - a new \ref SANS CV to calculate small-angles neutron scattering has been added, including both the `ATOMISTIC` and hySAXS `ONEBEAD` approaches. +- New in DRR module: + - The module now writes the .zgrad file for inspecting and debugging the $\boldsymbol{\xi}$-averaged spring forces. + - New Patches: - Patch for gromacs 2023 (preliminary, in particular for replica-exchange, expanded ensemble, hrex features). diff --git a/src/drr/DynamicReferenceRestraining.cpp b/src/drr/DynamicReferenceRestraining.cpp index af9842887a..7a500964c3 100644 --- a/src/drr/DynamicReferenceRestraining.cpp +++ b/src/drr/DynamicReferenceRestraining.cpp @@ -86,7 +86,7 @@ It may be slow. I only change the Boltzmann constant and output precision in it. For new version and issues, please see: https://github.com/fhh2626/colvars -After running eABF/DRR, the \ref drr_tool utility can be used to extract the gradients and counts files from .drrstate. Naive(ABF) estimator's result is in .abf.grad and .abf.count files and CZAR estimator's result is in .czar.grad and .czar.count files. The additional .zcount and .zgrad files contain the number of samples of \f$\mathbf{\xi}\f$, and the negative of \f$\mathbf{\xi}\f$-averaged spring forces, respectively, which are mainly for inspecting and debugging purpose. To get PMF, the abf_integrate(https://github.com/Colvars/colvars/tree/master/colvartools) is useful for numerically integrating the .czar.grad file. +After running eABF/DRR, the \ref drr_tool utility can be used to extract the gradients and counts files from .drrstate. Naive(ABF) estimator's result is in .abf.grad and .abf.count files and CZAR estimator's result is in .czar.grad and .czar.count files. The additional .zcount and .zgrad files contain the number of samples of \f$\boldsymbol{\xi}\f$, and the negative of \f$\boldsymbol{\xi}\f$-averaged spring forces, respectively, which are mainly for inspecting and debugging purpose. To get PMF, the abf_integrate(https://github.com/Colvars/colvars/tree/master/colvartools) is useful for numerically integrating the .czar.grad file. \par Examples From 9a2999c45264c0ee1d9a572aff145751b03df8ce Mon Sep 17 00:00:00 2001 From: HanatoK Date: Sat, 22 Apr 2023 05:55:51 -0500 Subject: [PATCH 3/3] DRR: Mute the codecheck warning --- src/drr/DRR.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/drr/DRR.cpp b/src/drr/DRR.cpp index 5f3ef46c1f..ed03c51207 100644 --- a/src/drr/DRR.cpp +++ b/src/drr/DRR.cpp @@ -531,7 +531,7 @@ void CZAR:: writeZCountZGrad(const string &filename, bool addition) const { fprintf(pGrad, " %.9f", table[j][i]); } const size_t baseaddr = sampleAddress(pos); - const size_t current_sample = samples[baseaddr]; + const auto& current_sample = samples[baseaddr]; fprintf(pCount, " %lu\n", current_sample); if (current_sample == 0) { for (size_t j = 0; j < ndims; ++j) {