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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10288 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-07-23 15:16:03 +00:00
parent 1d95bd961d
commit fd39535f88
1 changed files with 6 additions and 7 deletions
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13
tools/restart2data.cpp
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@ -36,12 +36,9 @@
#define MAX_GROUP 32
#define PI (4.0*atan(1.0))
// these must match settings in src/lmptype.h which builds LAMMPS with
// -DLAMMPS_SMALLBIG (the default), -DLAMMPS_BIGBIG, or -DLAMMPS_SMALLSMALL
// you can edit the tools/Makefile to enforce the same setting
// for the build of restart2data, e.g.
// g++ -g -DLAMMPS_BIGBIG restart2data.o -o restart2data
// again -DLAMMPS_SMALLBIG is the default
// these must match settings in src/lmptype.h
// depending on whether you built LAMMPS with
// -DLAMMPS_SMALLBIG (the default), -DLAMMPS_BIGBIG, or -DLAMMPS_SMALLSMALL
#include "stdint.h"
#define __STDC_FORMAT_MACROS
@ -567,7 +564,7 @@ int main (int narg, char **arg)
void header(FILE *fp, Data &data)
{
const char *version = "27 June 2013";
const char *version = "23 July 2013";
data.triclinic = 0;
@ -2951,6 +2948,7 @@ void dihedral(FILE *fp, Data &data)
if (strcmp(data.dihedral_style,"none") == 0) {
} else if (strcmp(data.dihedral_style,"charmm") == 0) {
int dummy;
data.dihedral_charmm_k = new double[data.ndihedraltypes+1];
data.dihedral_charmm_multiplicity = new int[data.ndihedraltypes+1];
@ -2960,6 +2958,7 @@ void dihedral(FILE *fp, Data &data)
nread_int(&data.dihedral_charmm_multiplicity[1],data.ndihedraltypes,fp);
nread_int(&data.dihedral_charmm_sign[1],data.ndihedraltypes,fp);
nread_double(&data.dihedral_charmm_weight[1],data.ndihedraltypes,fp);
nread_int(&dummy,1,fp);
} else if (strcmp(data.dihedral_style,"class2") == 0) {