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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10160 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-28 19:00:58 +00:00
parent fcc992d386
commit aa33af4032
94 changed files with 638 additions and 590 deletions
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18
src/fix_restrain.cpp
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@ -76,8 +76,8 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[iarg],"bond") == 0) {
if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command");
rstyle[nrestrain] = BOND;
ids[nrestrain][0] = atoi(arg[iarg+1]);
ids[nrestrain][1] = atoi(arg[iarg+2]);
ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]);
ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]);
kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]);
kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]);
target[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
@ -85,9 +85,9 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"angle") == 0) {
if (iarg+7 > narg) error->all(FLERR,"Illegal fix restrain command");
rstyle[nrestrain] = ANGLE;
ids[nrestrain][0] = atoi(arg[iarg+1]);
ids[nrestrain][1] = atoi(arg[iarg+2]);
ids[nrestrain][2] = atoi(arg[iarg+3]);
ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]);
ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]);
ids[nrestrain][2] = force->inumeric(FLERR,arg[iarg+3]);
kstart[nrestrain] = force->numeric(FLERR,arg[iarg+4]);
kstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
target[nrestrain] = force->numeric(FLERR,arg[iarg+6]);
@ -96,10 +96,10 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"dihedral") == 0) {
if (iarg+8 > narg) error->all(FLERR,"Illegal fix restrain command");
rstyle[nrestrain] = DIHEDRAL;
ids[nrestrain][0] = atoi(arg[iarg+1]);
ids[nrestrain][1] = atoi(arg[iarg+2]);
ids[nrestrain][2] = atoi(arg[iarg+3]);
ids[nrestrain][3] = atoi(arg[iarg+4]);
ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]);
ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]);
ids[nrestrain][2] = force->inumeric(FLERR,arg[iarg+3]);
ids[nrestrain][3] = force->inumeric(FLERR,arg[iarg+4]);
kstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
kstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]);
target[nrestrain] = force->numeric(FLERR,arg[iarg+7]);