Update jval.cc to close issue #35; use atom j instead of atom i as it…

… more likely corresponds to the 'correct' amino acid
biomos · Dec 17, 2017 · fa47a72 · fa47a72
1 parent 63a7501
commit fa47a72
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/gromos++/programs/jval.cc b/gromos++/programs/jval.cc
@@ -372,8 +372,8 @@ int main(int argc, char **argv){
       int m = kps[i].m_mol;
       cout << setw(5) << i + 1
               << setw(4) << m + 1
-              << setw(4) << sys.mol(m).topology().resNum(kps[i].m_i) + 1
-              << setw(5) << sys.mol(m).topology().resName(sys.mol(m).topology().resNum(kps[i].m_i))
+              << setw(4) << sys.mol(m).topology().resNum(kps[i].m_j) + 1
+              << setw(5) << sys.mol(m).topology().resName(sys.mol(m).topology().resNum(kps[i].m_j))
               << setw(5) << sys.mol(m).topology().atom(kps[i].m_i).name()
               << setw(5) << sys.mol(m).topology().atom(kps[i].m_j).name()
               << setw(5) << sys.mol(m).topology().atom(kps[i].m_k).name()