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- fixed atom names for colors
author
Anatoly
<Titov_AI@pnpi.nrcki.ru>
Wed, 21 Oct 2020 11:55:01 +0000
(14:55 +0300)
committer
Anatoly
<Titov_AI@pnpi.nrcki.ru>
Wed, 21 Oct 2020 11:55:01 +0000
(14:55 +0300)
src/colorvec.cpp
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diff --git
a/src/colorvec.cpp
b/src/colorvec.cpp
index 0b56d474aacc3689136edbd6672f2dce25db09bd..0ef341d4da16bac9a67a609727b73a99fe1b8444 100644
(file)
--- a/
src/colorvec.cpp
+++ b/
src/colorvec.cpp
@@
-395,7
+395,7
@@
colorVec::initAnalysis( const gmx::TrajectoryAnalysisSettings &settings,
colorsNames.resize(sel_.size() - 2);
for (size_t i = 2; i < sel_.size(); ++i) {
for (gmx::ArrayRef< const int >::iterator ai {sel_[i].atomIndices().begin()}; (ai < sel_[i].atomIndices().end()); ai++) {
- colorsNames[i - 2].push_back(std::make_pair(
top.atoms()->atom[*ai].elem
, static_cast< size_t >(*ai)));
+ colorsNames[i - 2].push_back(std::make_pair(
*(top.atoms()->atomname[*ai])
, static_cast< size_t >(*ai)));
}
}