Unverified Commit 893a51ce authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1191 from akohlmey/msi2lmp-avoid-bad-topology 

Dihedral generation bugfix for msi2lmp
parents 80ee0848 7ed6cab0

tools/msi2lmp/src/MakeLists.c

+2 −2
Original line number Diff line number Diff line
@@ -363,7 +363,7 @@ int count_dihedrals() 
              if (i != k) {

                for (ll=0; ll < atoms[k].no_connect; ll++) {

                  l = atoms[k].conn_no[ll];

                  if (l != j) n++;

                  if ((l != j) && (i != l)) n++

                }

              }

            }
@@ -391,7 +391,7 @@ void build_dihedrals_list() 
              if (i != k) {

                for (ll=0; ll < atoms[k].no_connect; ll++) {

                  l = atoms[k].conn_no[ll];

                  if (l != j) {

                  if ((l != j) && (i != l)) {

                    dihedrals[n  ].type = 0;

                    dihedrals[n  ].members[0] = i;

                    dihedrals[n  ].members[1] = j;

tools/msi2lmp/src/msi2lmp.c

+2 −0
Original line number Diff line number Diff line
@@ -2,6 +2,8 @@ 
*

*  msi2lmp.exe

*

*   v3.9.9 AK- Teach msi2lmp to not generate dihedrals with identical 1-4 atoms

*

*   v3.9.8 AK- Improved whitespace handling in parsing topology and force

*              field files to avoid bogus warnings about type name truncation

*

tools/msi2lmp/src/msi2lmp.h

+1 −1
Original line number Diff line number Diff line
@@ -36,7 +36,7 @@ 


# include <stdio.h>



#define MSI2LMP_VERSION "v3.9.8 / 06 Oct 2016"

#define MSI2LMP_VERSION "v3.9.9 / 05 Nov 2018"



#define PI_180  0.01745329251994329576

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