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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10199 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-29 21:27:42 +00:00
parent e954b14d99
commit b0007d45b7
23 changed files with 109 additions and 209 deletions
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30
src/respa.cpp
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@ -46,13 +46,13 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Integrate(lmp, narg, arg)
{
if (narg < 1) error->all(FLERR,"Illegal run_style respa command");
nlevels = atoi(arg[0]);
nlevels = force->inumeric(FLERR,arg[0]);
if (nlevels < 1) error->all(FLERR,"Respa levels must be >= 1");
if (narg < nlevels) error->all(FLERR,"Illegal run_style respa command");
loop = new int[nlevels];
for (int iarg = 1; iarg < nlevels; iarg++) {
loop[iarg-1] = atoi(arg[iarg]);
loop[iarg-1] = force->inumeric(FLERR,arg[iarg]);
if (loop[iarg-1] <= 0) error->all(FLERR,"Illegal run_style respa command");
}
loop[nlevels-1] = 1;
@ -68,43 +68,43 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Integrate(lmp, narg, arg)
while (iarg < narg) {
if (strcmp(arg[iarg],"bond") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command");
level_bond = atoi(arg[iarg+1]) - 1;
level_bond = force->inumeric(FLERR,arg[iarg+1]) - 1;
iarg += 2;
} else if (strcmp(arg[iarg],"angle") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command");
level_angle = atoi(arg[iarg+1]) - 1;
level_angle = force->inumeric(FLERR,arg[iarg+1]) - 1;
iarg += 2;
} else if (strcmp(arg[iarg],"dihedral") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command");
level_dihedral = atoi(arg[iarg+1]) - 1;
level_dihedral = force->inumeric(FLERR,arg[iarg+1]) - 1;
iarg += 2;
} else if (strcmp(arg[iarg],"improper") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command");
level_improper = atoi(arg[iarg+1]) - 1;
level_improper = force->inumeric(FLERR,arg[iarg+1]) - 1;
iarg += 2;
} else if (strcmp(arg[iarg],"pair") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command");
level_pair = atoi(arg[iarg+1]) - 1;
level_pair = force->inumeric(FLERR,arg[iarg+1]) - 1;
iarg += 2;
} else if (strcmp(arg[iarg],"inner") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal run_style respa command");
level_inner = atoi(arg[iarg+1]) - 1;
cutoff[0] = atof(arg[iarg+2]);
cutoff[1] = atof(arg[iarg+3]);
level_inner = force->inumeric(FLERR,arg[iarg+1]) - 1;
cutoff[0] = force->numeric(FLERR,arg[iarg+2]);
cutoff[1] = force->numeric(FLERR,arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg],"middle") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal run_style respa command");
level_middle = atoi(arg[iarg+1]) - 1;
cutoff[2] = atof(arg[iarg+2]);
cutoff[3] = atof(arg[iarg+3]);
level_middle = force->inumeric(FLERR,arg[iarg+1]) - 1;
cutoff[2] = force->numeric(FLERR,arg[iarg+2]);
cutoff[3] = force->numeric(FLERR,arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg],"outer") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command");
level_outer = atoi(arg[iarg+1]) - 1;
level_outer = force->inumeric(FLERR,arg[iarg+1]) - 1;
iarg += 2;
} else if (strcmp(arg[iarg],"kspace") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command");
level_kspace = atoi(arg[iarg+1]) - 1;
level_kspace = force->inumeric(FLERR,arg[iarg+1]) - 1;
iarg += 2;
} else error->all(FLERR,"Illegal run_style respa command");
}