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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10161 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-28 19:06:37 +00:00
parent aa33af4032
commit f37ae6cb74
48 changed files with 283 additions and 312 deletions
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22
src/MC/fix_gcmc.cpp
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@ -58,14 +58,14 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
// required args
nevery = atoi(arg[3]);
nexchanges = atoi(arg[4]);
nmcmoves = atoi(arg[5]);
ngcmc_type = atoi(arg[6]);
seed = atoi(arg[7]);
reservoir_temperature = atof(arg[8]);
chemical_potential = atof(arg[9]);
displace = atof(arg[10]);
nevery = force->inumeric(FLERR,arg[3]);
nexchanges = force->inumeric(FLERR,arg[4]);
nmcmoves = force->inumeric(FLERR,arg[5]);
ngcmc_type = force->inumeric(FLERR,arg[6]);
seed = force->inumeric(FLERR,arg[7]);
reservoir_temperature = force->numeric(FLERR,arg[8]);
chemical_potential = force->numeric(FLERR,arg[9]);
displace = force->numeric(FLERR,arg[10]);
if (nexchanges < 0) error->all(FLERR,"Illegal fix gcmc command");
if (nmcmoves < 0) error->all(FLERR,"Illegal fix gcmc command");
@ -199,17 +199,17 @@ void FixGCMC::options(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"maxangle") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
max_rotation_angle = atof(arg[iarg+1]);
max_rotation_angle = force->numeric(FLERR,arg[iarg+1]);
max_rotation_angle *= MY_PI/180;
iarg += 2;
} else if (strcmp(arg[iarg],"pressure") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
pressure = atof(arg[iarg+1]);
pressure = force->numeric(FLERR,arg[iarg+1]);
pressure_flag = true;
iarg += 2;
} else if (strcmp(arg[iarg],"fugacity_coeff") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
fugacity_coeff = atof(arg[iarg+1]);
fugacity_coeff = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else error->all(FLERR,"Illegal fix gcmc command");
}