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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2705 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-03-25 14:59:54 +00:00
parent 9470ef1a64
commit 1ffb3087ad
2 changed files with 62 additions and 4 deletions
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65
src/fix_box_relax.cpp
View File

@ -22,6 +22,7 @@
#include "atom.h"
#include "domain.h"
#include "update.h"
#include "comm.h"
#include "force.h"
#include "modify.h"
#include "compute.h"
@ -92,7 +93,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
// process extra keywords
allremap = 0;
allremap = 1;
vmax = 0.0001;
int iarg;
@ -102,8 +103,8 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) {
if (strcmp(arg[iarg],"dilate") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
if (strcmp(arg[iarg+1],"all") == 0) allremap = 0;
else if (strcmp(arg[iarg+1],"partial") == 0) allremap = 1;
if (strcmp(arg[iarg+1],"all") == 0) allremap = 1;
else if (strcmp(arg[iarg+1],"partial") == 0) allremap = 0;
else error->all("Illegal fix box/relax command");
iarg += 2;
} else if (strcmp(arg[iarg],"vmax") == 0) {
@ -266,7 +267,7 @@ double FixBoxRelax::min_energy(double *fextra)
// compute energy, forces for each extra degree of freedom
// returned eng = PV must be in units of energy
// returned force = Ptarget - Pcurrent must be in units of
// returned fextra must likewise be in units of energy
fextra[0] = fextra[1] = fextra[2] = 0.0;
@ -441,3 +442,59 @@ void FixBoxRelax::couple()
p_current[2] = tensor[2];
}
}
/* ---------------------------------------------------------------------- */
int FixBoxRelax::modify_param(int narg, char **arg)
{
if (strcmp(arg[0],"temp") == 0) {
if (narg < 2) error->all("Illegal fix_modify command");
if (tflag) {
modify->delete_compute(id_temp);
tflag = 0;
}
delete [] id_temp;
int n = strlen(arg[1]) + 1;
id_temp = new char[n];
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all("Could not find fix_modify temp ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temp ID does not compute temperature");
if (temperature->igroup != 0 && comm->me == 0)
error->warning("Temperature for fix modify is not for group all");
// reset id_pre of pressure to new temp ID
icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Pressure ID for fix modify does not exist");
delete [] modify->compute[icompute]->id_pre;
modify->compute[icompute]->id_pre = new char[n];
strcpy(modify->compute[icompute]->id_pre,id_temp);
return 2;
} else if (strcmp(arg[0],"press") == 0) {
if (narg < 2) error->all("Illegal fix_modify command");
if (pflag) {
modify->delete_compute(id_press);
pflag = 0;
}
delete [] id_press;
int n = strlen(arg[1]) + 1;
id_press = new char[n];
strcpy(id_press,arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all("Could not find fix_modify pressure ID");
pressure = modify->compute[icompute];
if (pressure->pressflag == 0)
error->all("Fix_modify pressure ID does not compute pressure");
return 2;
}
return 0;
}

1
src/fix_box_relax.h
View File

@ -29,6 +29,7 @@ class FixBoxRelax : public Fix {
void min_step(double, double *);
double max_alpha(double *);
int min_dof();
int modify_param(int, char **);
private:
int p_flag[3];