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sdsadsa
author
Max
<Infinity2573@gmail.com>
Mon, 19 Sep 2022 23:13:58 +0000
(
02:13
+0300)
committer
Max
<Infinity2573@gmail.com>
Mon, 19 Sep 2022 23:13:58 +0000
(
02:13
+0300)
src/dssptools.cpp
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diff --git
a/src/dssptools.cpp
b/src/dssptools.cpp
index 3ee63595d24e7ea066148ca7391566b8a27baed1..63feac4c074763290f1b6d140bb910c5d6a887c6 100644
(file)
--- a/
src/dssptools.cpp
+++ b/
src/dssptools.cpp
@@
-725,6
+725,7
@@
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(); // TODO * gmx::c_nm2A; if not PDB, i guess????
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() * 10; // 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????
}
@@
-734,6
+735,7
@@
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(); // TODO * gmx::c_nm2A; if not PDB, i guess????
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() * 10; // 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????
}