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Включил ф-ю расчёта двухгранных углов.
[alexxy/gromacs-dssp.git]
/
src
/
dssptools.cpp
diff --git
a/src/dssptools.cpp
b/src/dssptools.cpp
index def60a2452063bfa3940c3afcbf45c89b3f12d78..ac28492238d6905e5f8ff1c68bd6ab268b20ca3e 100644
(file)
--- a/
src/dssptools.cpp
+++ b/
src/dssptools.cpp
@@
-1168,6
+1168,7
@@
void DsspTool::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc)
PatternSearch.initiateSearch(IndexMap, initParams.PPHelices, initParams.pp_stretch);
calculateBends(fr, pbc);
+ calculateDihedrals(fr, pbc);
Storage.storageData(frnr, PatternSearch.patternSearch());
}