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Update Colvars library to version 2019-04-26

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The following is list of relevant issues fixed and improvements:

Fix forces and missing output of runtime histogram for histogramRestraint
https://github.com/Colvars/colvars/pull/246

Use fix_modify to add configuration to Colvars:
https://github.com/Colvars/colvars/pull/216

Fix componentCoeff and name not working with orientationAngle components:
https://github.com/Colvars/colvars/issues/213

Fix 1-timestep offset with extendedLagrangian:
https://github.com/Colvars/colvars/pull/210

Changes to improve compiler support:
https://github.com/Colvars/colvars/pull/203

Fix ignored anisotropic cutoff3 for groupCoordNum:
https://github.com/Colvars/colvars/pull/202

New dipoleMagnitude variable:
https://github.com/Colvars/colvars/pull/198

Parser improvements:
https://github.com/Colvars/colvars/pull/196
This commit is contained in:
Giacomo Fiorin
2019-04-30 09:50:12 -04:00
parent 0005ee3e93
commit 7e00acce53
45 changed files with 2378 additions and 1328 deletions
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2
lib/colvars/colvargrid.cpp
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@ -109,7 +109,7 @@ cvm::real colvar_grid_scalar::entropy() const
{
cvm::real sum = 0.0;
for (size_t i = 0; i < nt; i++) {
sum += -1.0 * data[i] * std::log(data[i]);
sum += -1.0 * data[i] * cvm::logn(data[i]);
}
cvm::real bin_volume = 1.0;
for (size_t id = 0; id < widths.size(); id++) {