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[alexxy/gromacs-dssp.git]
/
src
/
dssptools.cpp
diff --git
a/src/dssptools.cpp
b/src/dssptools.cpp
index f13755a12d78d1e91e1e5a526febbcc488a3fcd3..24b5f6e7039e6cc59ba2e367cf4b341504db484f 100644
(file)
--- a/
src/dssptools.cpp
+++ b/
src/dssptools.cpp
@@
-720,6
+720,7
@@
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());
+ return r.norm();
return r.norm() * gmx::c_nm2A;
}
@@
-728,6
+729,7
@@
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());
+ return r.norm();
return r.norm() * gmx::c_nm2A;
}