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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4028 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-04-23 14:24:09 +00:00
parent 91c72cea03
commit 7dbb6d500e
9 changed files with 579 additions and 231 deletions
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76
src/fix_efield.cpp
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@ -30,7 +30,7 @@
using namespace LAMMPS_NS;
enum{NONE,EQUAL,ATOM};
enum{CONSTANT,EQUAL,ATOM};
/* ---------------------------------------------------------------------- */
@ -46,19 +46,28 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
int n = strlen(&arg[3][2]) + 1;
xstr = new char[n];
strcpy(xstr,&arg[3][2]);
} else ex = efactor * atof(arg[3]);
} else {
ex = efactor * atof(arg[3]);
xstyle = CONSTANT;
}
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]);
} else {
ey = efactor * atof(arg[4]);
ystyle = CONSTANT;
}
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]);
} else {
ez = efactor * atof(arg[5]);
zstyle = CONSTANT;
}
maxatom = 0;
efield = NULL;
@ -98,30 +107,30 @@ void FixEfield::init()
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;
if (input->variable->equalstyle(xvar)) xstyle = EQUAL;
else if (input->variable->atomstyle(xvar)) xstyle = 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;
if (input->variable->equalstyle(yvar)) ystyle = EQUAL;
else if (input->variable->atomstyle(yvar)) ystyle = 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;
if (input->variable->equalstyle(zvar)) zstyle = EQUAL;
else if (input->variable->atomstyle(zvar)) zstyle = ATOM;
else error->all("Variable for fix efield is invalid style");
} else zvarstyle = NONE;
}
if (xvarstyle == ATOM || yvarstyle == ATOM || zvarstyle == ATOM)
if (xstyle == ATOM || ystyle == ATOM || zstyle == ATOM)
varflag = ATOM;
else if (xvarstyle == EQUAL || yvarstyle == EQUAL || zvarstyle == EQUAL)
else if (xstyle == EQUAL || ystyle == EQUAL || zstyle == EQUAL)
varflag = EQUAL;
else varflag = NONE;
else varflag = CONSTANT;
if (strcmp(update->integrate_style,"respa") == 0)
nlevels_respa = ((Respa *) update->integrate)->nlevels;
@ -159,7 +168,7 @@ void FixEfield::post_force(int vflag)
efield = memory->create_2d_double_array(maxatom,3,"efield:efield");
}
if (varflag == NONE) {
if (varflag == CONSTANT) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
f[i][0] += q[i]*ex;
@ -168,32 +177,23 @@ void FixEfield::post_force(int vflag)
}
} 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);
}
if (xstyle == EQUAL) ex = efactor * 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);
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);
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 (xvarstyle == ATOM) f[i][0] += q[i]*efield[i][0];
if (xstyle == 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];
if (ystyle == 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];
if (zstyle == ATOM) f[i][2] += q[i]*efield[i][2];
else f[i][2] += q[i]*ez;
}
}