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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9717 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2013-03-27 22:35:13 +00:00
parent 836502a357
commit 87023e98bb
2 changed files with 15 additions and 0 deletions
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13
src/MC/fix_gcmc.cpp
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@ -85,6 +85,9 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
rotation_group = 0;
rotation_groupbit = 0;
rotation_inversegroupbit = 0;
pressure_flag = false;
pressure = 0.0;
fugacity_coeff = 1.0;
// read options from end of input line
@ -199,6 +202,15 @@ void FixGCMC::options(int narg, char **arg)
max_rotation_angle = atof(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_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]);
iarg += 2;
} else error->all(FLERR,"Illegal fix gcmc command");
}
}
@ -335,6 +347,7 @@ void FixGCMC::init()
force->boltz*reservoir_temperature));
sigma = sqrt(force->boltz*reservoir_temperature/gas_mass/force->mvv2e);
zz = exp(beta*chemical_potential)/(pow(lambda,3.0));
if (pressure_flag) zz = pressure*fugacity_coeff*beta/force->nktv2p;
imagetmp = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;

2
src/MC/fix_gcmc.h
View File

@ -63,6 +63,7 @@ class FixGCMC : public Fix {
int regionflag; // 0 = anywhere in box, 1 = specific region
int iregion; // GCMC region
char *idregion; // GCMC region id
bool pressure_flag; // true if user specified reservoir pressure, false otherwise
int maxmol; // largest molecule tag across all existing atoms
int natoms_per_molecule; // number of atoms in each gas molecule
@ -84,6 +85,7 @@ class FixGCMC : public Fix {
double displace;
double max_rotation_angle;
double beta,zz,sigma,volume;
double pressure,fugacity_coeff;
double xlo,xhi,ylo,yhi,zlo,zhi;
double region_xlo,region_xhi,region_ylo,region_yhi,region_zlo,region_zhi;
double region_volume;