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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4021 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-04-21 22:41:57 +00:00
parent b0dddfd651
commit 88b5cb797c
3 changed files with 136 additions and 10 deletions
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135
src/fix_efield.cpp
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@ -15,6 +15,7 @@
Contributing author: Christina Payne (Vanderbilt U)
------------------------------------------------------------------------- */
#include "math.h"
#include "string.h"
#include "stdlib.h"
#include "fix_efield.h"
@ -22,11 +23,15 @@
#include "update.h"
#include "force.h"
#include "respa.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
#include "math.h"
using namespace LAMMPS_NS;
enum{NONE,EQUAL,ATOM};
/* ---------------------------------------------------------------------- */
FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
@ -34,10 +39,39 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
{
if (narg != 6) error->all("Illegal fix efield command");
double factor = force->qe2f;
ex = factor * atof(arg[3]);
ey = factor * atof(arg[4]);
ez = factor * atof(arg[5]);
efactor = force->qe2f;
xstr = ystr = zstr = NULL;
if (strstr(arg[3],"v_") == arg[3]) {
int n = strlen(&arg[3][2]) + 1;
xstr = new char[n];
strcpy(xstr,&arg[3][2]);
} else ex = efactor * atof(arg[3]);
if (strstr(arg[4],"v_") == arg[4]) {
int n = strlen(&arg[4][2]) + 1;
xstr = new char[n];
strcpy(xstr,&arg[4][2]);
} else ey = efactor * atof(arg[4]);
if (strstr(arg[5],"v_") == arg[5]) {
int n = strlen(&arg[5][2]) + 1;
xstr = new char[n];
strcpy(xstr,&arg[5][2]);
} else ez = efactor * atof(arg[5]);
maxatom = 0;
efield = NULL;
}
/* ---------------------------------------------------------------------- */
FixEfield::~FixEfield()
{
delete [] xstr;
delete [] ystr;
delete [] zstr;
memory->destroy_2d_double_array(efield);
}
/* ---------------------------------------------------------------------- */
@ -59,6 +93,36 @@ void FixEfield::init()
if (atom->q == NULL)
error->all("Must use charged atom style with fix efield");
// check variables
if (xstr) {
xvar = input->variable->find(xstr);
if (xvar < 0) error->all("Variable name for fix efield does not exist");
if (input->variable->equalstyle(xvar)) xvarstyle = EQUAL;
else if (input->variable->atomstyle(xvar)) xvarstyle = ATOM;
else error->all("Variable for fix efield is invalid style");
} else xvarstyle = NONE;
if (ystr) {
yvar = input->variable->find(ystr);
if (yvar < 0) error->all("Variable name for fix efield does not exist");
if (input->variable->equalstyle(yvar)) yvarstyle = EQUAL;
else if (input->variable->atomstyle(yvar)) yvarstyle = ATOM;
else error->all("Variable for fix efield is invalid style");
} else yvarstyle = NONE;
if (zstr) {
zvar = input->variable->find(zstr);
if (zvar < 0) error->all("Variable name for fix efield does not exist");
if (input->variable->equalstyle(zvar)) zvarstyle = EQUAL;
else if (input->variable->atomstyle(zvar)) zvarstyle = ATOM;
else error->all("Variable for fix efield is invalid style");
} else zvarstyle = NONE;
if (xvarstyle == ATOM || yvarstyle == ATOM || zvarstyle == ATOM)
varflag = ATOM;
else if (xvarstyle == EQUAL || yvarstyle == EQUAL || zvarstyle == EQUAL)
varflag = EQUAL;
else varflag = NONE;
if (strcmp(update->integrate_style,"respa") == 0)
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -87,12 +151,52 @@ void FixEfield::post_force(int vflag)
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
f[i][0] += q[i]*ex;
f[i][1] += q[i]*ey;
f[i][2] += q[i]*ez;
// reallocate efield array if necessary
if (varflag == ATOM && nlocal > maxatom) {
maxatom = atom->nmax;
memory->destroy_2d_double_array(efield);
efield = memory->create_2d_double_array(maxatom,3,"efield:efield");
}
if (varflag == NONE) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
f[i][0] += q[i]*ex;
f[i][1] += q[i]*ey;
f[i][2] += q[i]*ez;
}
} else {
if (xstr) {
if (xvarstyle == EQUAL)
ex = efactor * input->variable->compute_equal(xvar);
else
input->variable->compute_atom(xvar,igroup,&efield[0][0],3,0);
}
if (ystr) {
if (yvarstyle == EQUAL)
ey = efactor * input->variable->compute_equal(yvar);
else
input->variable->compute_atom(yvar,igroup,&efield[0][1],3,0);
}
if (zstr) {
if (zvarstyle == EQUAL)
ez = efactor * input->variable->compute_equal(zvar);
else
input->variable->compute_atom(zvar,igroup,&efield[0][2],3,0);
}
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (xvarstyle == ATOM) f[i][0] += q[i]*efield[i][0];
else f[i][0] += q[i]*ex;
if (yvarstyle == ATOM) f[i][1] += q[i]*efield[i][1];
else f[i][1] += q[i]*ey;
if (zvarstyle == ATOM) f[i][2] += q[i]*efield[i][2];
else f[i][2] += q[i]*ez;
}
}
}
/* ---------------------------------------------------------------------- */
@ -101,3 +205,14 @@ void FixEfield::post_force_respa(int vflag, int ilevel, int iloop)
{
if (ilevel == nlevels_respa-1) post_force(vflag);
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double FixEfield::memory_usage()
{
double bytes = 0.0;
if (varflag == ATOM) bytes = atom->nmax*3 * sizeof(double);
return bytes;
}