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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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84
src/fix_addforce.cpp
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@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -83,7 +83,7 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
if (iarg+2 > narg) error->all(FLERR,"Illegal fix addforce command");
iregion = domain->find_region(arg[iarg+1]);
if (iregion == -1)
error->all(FLERR,"Region ID for fix addforce does not exist");
error->all(FLERR,"Region ID for fix addforce does not exist");
int n = strlen(arg[iarg+1]) + 1;
idregion = new char[n];
strcpy(idregion,arg[iarg+1]);
@ -91,9 +91,9 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"energy") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix addforce command");
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
int n = strlen(&arg[iarg+1][2]) + 1;
estr = new char[n];
strcpy(estr,&arg[iarg+1][2]);
int n = strlen(&arg[iarg+1][2]) + 1;
estr = new char[n];
strcpy(estr,&arg[iarg+1][2]);
} else error->all(FLERR,"Illegal fix addforce command");
iarg += 2;
} else error->all(FLERR,"Illegal fix addforce command");
@ -138,7 +138,7 @@ void FixAddForce::init()
if (xstr) {
xvar = input->variable->find(xstr);
if (xvar < 0)
if (xvar < 0)
error->all(FLERR,"Variable name for fix addforce does not exist");
if (input->variable->equalstyle(xvar)) xstyle = EQUAL;
else if (input->variable->atomstyle(xvar)) xstyle = ATOM;
@ -146,7 +146,7 @@ void FixAddForce::init()
}
if (ystr) {
yvar = input->variable->find(ystr);
if (yvar < 0)
if (yvar < 0)
error->all(FLERR,"Variable name for fix addforce does not exist");
if (input->variable->equalstyle(yvar)) ystyle = EQUAL;
else if (input->variable->atomstyle(yvar)) ystyle = ATOM;
@ -154,7 +154,7 @@ void FixAddForce::init()
}
if (zstr) {
zvar = input->variable->find(zstr);
if (zvar < 0)
if (zvar < 0)
error->all(FLERR,"Variable name for fix addforce does not exist");
if (input->variable->equalstyle(zvar)) zstyle = EQUAL;
else if (input->variable->atomstyle(zvar)) zstyle = ATOM;
@ -162,7 +162,7 @@ void FixAddForce::init()
}
if (estr) {
evar = input->variable->find(estr);
if (evar < 0)
if (evar < 0)
error->all(FLERR,"Variable name for fix addforce does not exist");
if (input->variable->atomstyle(evar)) estyle = ATOM;
else error->all(FLERR,"Variable for fix addforce is invalid style");
@ -176,7 +176,7 @@ void FixAddForce::init()
error->all(FLERR,"Region ID for fix addforce does not exist");
}
if (xstyle == ATOM || ystyle == ATOM || zstyle == ATOM)
if (xstyle == ATOM || ystyle == ATOM || zstyle == ATOM)
varflag = ATOM;
else if (xstyle == EQUAL || ystyle == EQUAL || zstyle == EQUAL)
varflag = EQUAL;
@ -184,8 +184,8 @@ void FixAddForce::init()
if (varflag == CONSTANT && estyle != NONE)
error->all(FLERR,"Cannot use variable energy with "
"constant force in fix addforce");
if ((varflag == EQUAL || varflag == ATOM) &&
"constant force in fix addforce");
if ((varflag == EQUAL || varflag == ATOM) &&
update->whichflag == 2 && estyle == NONE)
error->all(FLERR,"Must use variable energy with fix addforce");
@ -249,22 +249,22 @@ void FixAddForce::post_force(int vflag)
if (varflag == CONSTANT) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (iregion >= 0 &&
!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
continue;
xbox = (image[i] & 1023) - 512;
ybox = (image[i] >> 10 & 1023) - 512;
zbox = (image[i] >> 20) - 512;
foriginal[0] -= xvalue * (x[i][0]+xbox*xprd) +
yvalue * (x[i][1]+ybox*yprd) + zvalue * (x[i][2]+zbox*zprd);
if (iregion >= 0 &&
!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
continue;
foriginal[1] += f[i][0];
foriginal[2] += f[i][1];
foriginal[3] += f[i][2];
f[i][0] += xvalue;
f[i][1] += yvalue;
f[i][2] += zvalue;
xbox = (image[i] & 1023) - 512;
ybox = (image[i] >> 10 & 1023) - 512;
zbox = (image[i] >> 20) - 512;
foriginal[0] -= xvalue * (x[i][0]+xbox*xprd) +
yvalue * (x[i][1]+ybox*yprd) + zvalue * (x[i][2]+zbox*zprd);
foriginal[1] += f[i][0];
foriginal[2] += f[i][1];
foriginal[3] += f[i][2];
f[i][0] += xvalue;
f[i][1] += yvalue;
f[i][2] += zvalue;
}
// variable force, wrap with clear/add
@ -279,7 +279,7 @@ void FixAddForce::post_force(int vflag)
else if (xstyle == ATOM && sforce)
input->variable->compute_atom(xvar,igroup,&sforce[0][0],4,0);
if (ystyle == EQUAL) yvalue = input->variable->compute_equal(yvar);
else if (ystyle == ATOM && sforce)
else if (ystyle == ATOM && sforce)
input->variable->compute_atom(yvar,igroup,&sforce[0][1],4,0);
if (zstyle == EQUAL) zvalue = input->variable->compute_equal(zvar);
else if (zstyle == ATOM && sforce)
@ -291,20 +291,20 @@ void FixAddForce::post_force(int vflag)
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (iregion >= 0 &&
!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
continue;
if (estyle == ATOM) foriginal[0] += sforce[i][3];
foriginal[1] += f[i][0];
foriginal[2] += f[i][1];
foriginal[3] += f[i][2];
if (xstyle == ATOM) f[i][0] += sforce[i][0];
else if (xstyle) f[i][0] += xvalue;
if (ystyle == ATOM) f[i][1] += sforce[i][1];
else if (ystyle) f[i][1] += yvalue;
if (zstyle == ATOM) f[i][2] += sforce[i][2];
else if (zstyle) f[i][2] += zvalue;
if (iregion >= 0 &&
!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
continue;
if (estyle == ATOM) foriginal[0] += sforce[i][3];
foriginal[1] += f[i][0];
foriginal[2] += f[i][1];
foriginal[3] += f[i][2];
if (xstyle == ATOM) f[i][0] += sforce[i][0];
else if (xstyle) f[i][0] += xvalue;
if (ystyle == ATOM) f[i][1] += sforce[i][1];
else if (ystyle) f[i][1] += yvalue;
if (zstyle == ATOM) f[i][2] += sforce[i][2];
else if (zstyle) f[i][2] += zvalue;
}
}
}