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asdsadsa
author
Max
<Infinity2573@gmail.com>
Mon, 19 Sep 2022 23:07:44 +0000
(
02:07
+0300)
committer
Max
<Infinity2573@gmail.com>
Mon, 19 Sep 2022 23:07:44 +0000
(
02:07
+0300)
src/dssptools.cpp
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diff --git
a/src/dssptools.cpp
b/src/dssptools.cpp
index 329742cbec3f8880cda54efb733fafaa13e6df74..1ff271f67495ad8310fec7c99780c8ee3f64b56c 100644
(file)
--- a/
src/dssptools.cpp
+++ b/
src/dssptools.cpp
@@
-724,7
+724,7
@@
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(); // TODO * gmx::c_nm2A; if not PDB, i guess????
+ return r.norm(); // TODO * gmx::c_nm2A; if not PDB, i guess????
return r.norm() * gmx::c_nm2A; // TODO * gmx::c_nm2A; if not PDB, i guess????
}
return r.norm() * gmx::c_nm2A; // TODO * gmx::c_nm2A; if not PDB, i guess????
}
@@
-733,7
+733,7
@@
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(); // TODO * gmx::c_nm2A; if not PDB, i guess????
+ return r.norm(); // TODO * gmx::c_nm2A; if not PDB, i guess????
return r.norm() * gmx::c_nm2A; // TODO * gmx::c_nm2A; if not PDB, i guess????
}
return r.norm() * gmx::c_nm2A; // TODO * gmx::c_nm2A; if not PDB, i guess????
}