biod.pnpi.spb.ru
/
alexxy
/
gromacs-dssp.git
/ commitdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
| commitdiff |
tree
raw
|
patch
|
inline
| side by side (parent:
20fb92b
)
asdsad
author
Max
<Infinity2573@gmail.com>
Mon, 19 Sep 2022 23:18:23 +0000
(
02:18
+0300)
committer
Max
<Infinity2573@gmail.com>
Mon, 19 Sep 2022 23:18:23 +0000
(
02:18
+0300)
src/dssptools.cpp
patch
|
blob
|
history
diff --git
a/src/dssptools.cpp
b/src/dssptools.cpp
index 348e17fa1a8c30b08dc18763350fa12980a26bf1..9e93f669194c20ae7f54573f9ba8daab4c03b4dd 100644
(file)
--- a/
src/dssptools.cpp
+++ b/
src/dssptools.cpp
@@
-724,7
+724,8
@@
float DsspTool::CalculateAtomicDistances(const int &A, const int &B, const t_trx
{
gmx::RVec r{ 0, 0, 0 };
pbc_dx(pbc, fr.x[A], fr.x[B], r.as_vec());
{
gmx::RVec r{ 0, 0, 0 };
pbc_dx(pbc, fr.x[A], fr.x[B], r.as_vec());
- return r.norm() * gmx::c_nm2A * 10;
+ return r.norm();
+ return r.norm() * gmx::c_nm2A;
}
/* Calculate Distance From B to A, where A is only fake coordinates */
}
/* Calculate Distance From B to A, where A is only fake coordinates */
@@
-732,7
+733,8
@@
float DsspTool::CalculateAtomicDistances(const rvec &A, const int &B, const t_tr
{
gmx::RVec r{ 0, 0, 0 };
pbc_dx(pbc, A, fr.x[B], r.as_vec());
{
gmx::RVec r{ 0, 0, 0 };
pbc_dx(pbc, A, fr.x[B], r.as_vec());
- return r.norm() * gmx::c_nm2A * 10;
+ return r.norm();
+ return r.norm() * gmx::c_nm2A;
}
void DsspTool::initAnalysis(/*const TrajectoryAnalysisSettings &settings,*/const TopologyInformation& top, const initParameters &initParamz)
}
void DsspTool::initAnalysis(/*const TrajectoryAnalysisSettings &settings,*/const TopologyInformation& top, const initParameters &initParamz)