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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4889 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-09-30 14:54:19 +00:00
parent 7e51f7cb0c
commit ce6b3e2c93
2 changed files with 11 additions and 11 deletions
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20
src/fix_efield.cpp
View File

@ -39,7 +39,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
{
if (narg != 6) error->all("Illegal fix efield command");
efactor = force->qe2f;
qe2f = force->qe2f;
xstr = ystr = zstr = NULL;
if (strstr(arg[3],"v_") == arg[3]) {
@ -47,7 +47,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
xstr = new char[n];
strcpy(xstr,&arg[3][2]);
} else {
ex = efactor * atof(arg[3]);
ex = qe2f * atof(arg[3]);
xstyle = CONSTANT;
}
@ -56,7 +56,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
ystr = new char[n];
strcpy(ystr,&arg[4][2]);
} else {
ey = efactor * atof(arg[4]);
ey = qe2f * atof(arg[4]);
ystyle = CONSTANT;
}
@ -65,7 +65,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
zstr = new char[n];
strcpy(zstr,&arg[5][2]);
} else {
ez = efactor * atof(arg[5]);
ez = qe2f * atof(arg[5]);
zstyle = CONSTANT;
}
@ -177,23 +177,23 @@ void FixEfield::post_force(int vflag)
}
} else {
if (xstyle == EQUAL) ex = efactor * input->variable->compute_equal(xvar);
if (xstyle == EQUAL) ex = qe2f * input->variable->compute_equal(xvar);
else if (xstyle == ATOM)
input->variable->compute_atom(xvar,igroup,&efield[0][0],3,0);
if (ystyle == EQUAL) ey = efactor * input->variable->compute_equal(yvar);
if (ystyle == EQUAL) ey = qe2f * input->variable->compute_equal(yvar);
else if (ystyle == ATOM)
input->variable->compute_atom(yvar,igroup,&efield[0][1],3,0);
if (zstyle == EQUAL) ez = efactor * input->variable->compute_equal(zvar);
if (zstyle == EQUAL) ez = qe2f * input->variable->compute_equal(zvar);
else if (zstyle == ATOM)
input->variable->compute_atom(zvar,igroup,&efield[0][2],3,0);
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (xstyle == ATOM) f[i][0] += q[i]*efield[i][0];
if (xstyle == ATOM) f[i][0] += qe2f * q[i]*efield[i][0];
else f[i][0] += q[i]*ex;
if (ystyle == ATOM) f[i][1] += q[i]*efield[i][1];
if (ystyle == ATOM) f[i][1] += qe2f * q[i]*efield[i][1];
else f[i][1] += q[i]*ey;
if (zstyle == ATOM) f[i][2] += q[i]*efield[i][2];
if (zstyle == ATOM) f[i][2] += qe2f * q[i]*efield[i][2];
else f[i][2] += q[i]*ez;
}
}

2
src/fix_efield.h
View File

@ -41,7 +41,7 @@ class FixEfield : public Fix {
char *xstr,*ystr,*zstr;
int xvar,yvar,zvar,xstyle,ystyle,zstyle;
int nlevels_respa;
double efactor;
double qe2f;
int maxatom;
double **efield;