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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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68
src/fix_setforce.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.
@ -86,7 +86,7 @@ FixSetForce::FixSetForce(LAMMPS *lmp, int narg, char **arg) :
if (iarg+2 > narg) error->all(FLERR,"Illegal fix setforce command");
iregion = domain->find_region(arg[iarg+1]);
if (iregion == -1)
error->all(FLERR,"Region ID for fix setforce does not exist");
error->all(FLERR,"Region ID for fix setforce does not exist");
int n = strlen(arg[iarg+1]) + 1;
idregion = new char[n];
strcpy(idregion,arg[iarg+1]);
@ -131,7 +131,7 @@ void FixSetForce::init()
if (xstr) {
xvar = input->variable->find(xstr);
if (xvar < 0)
if (xvar < 0)
error->all(FLERR,"Variable name for fix setforce does not exist");
if (input->variable->equalstyle(xvar)) xstyle = EQUAL;
else if (input->variable->atomstyle(xvar)) xstyle = ATOM;
@ -139,7 +139,7 @@ void FixSetForce::init()
}
if (ystr) {
yvar = input->variable->find(ystr);
if (yvar < 0)
if (yvar < 0)
error->all(FLERR,"Variable name for fix setforce does not exist");
if (input->variable->equalstyle(yvar)) ystyle = EQUAL;
else if (input->variable->atomstyle(yvar)) ystyle = ATOM;
@ -147,7 +147,7 @@ void FixSetForce::init()
}
if (zstr) {
zvar = input->variable->find(zstr);
if (zvar < 0)
if (zvar < 0)
error->all(FLERR,"Variable name for fix setforce does not exist");
if (input->variable->equalstyle(zvar)) zstyle = EQUAL;
else if (input->variable->atomstyle(zvar)) zstyle = ATOM;
@ -158,11 +158,11 @@ void FixSetForce::init()
if (iregion >= 0) {
iregion = domain->find_region(idregion);
if (iregion == -1)
if (iregion == -1)
error->all(FLERR,"Region ID for fix setforce 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;
@ -183,7 +183,7 @@ void FixSetForce::init()
if (ystyle == CONSTANT && yvalue != 0.0) flag = 1;
if (zstyle == CONSTANT && zvalue != 0.0) flag = 1;
}
if (flag)
if (flag)
error->all(FLERR,"Cannot use non-zero forces in an energy minimization");
}
@ -231,16 +231,16 @@ void FixSetForce::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;
if (iregion >= 0 &&
!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
continue;
foriginal[0] += f[i][0];
foriginal[1] += f[i][1];
foriginal[2] += f[i][2];
if (xstyle) f[i][0] = xvalue;
if (ystyle) f[i][1] = yvalue;
if (zstyle) f[i][2] = zvalue;
foriginal[0] += f[i][0];
foriginal[1] += f[i][1];
foriginal[2] += f[i][2];
if (xstyle) f[i][0] = xvalue;
if (ystyle) f[i][1] = yvalue;
if (zstyle) f[i][2] = zvalue;
}
// variable force, wrap with clear/add
@ -253,7 +253,7 @@ void FixSetForce::post_force(int vflag)
else if (xstyle == ATOM && sforce)
input->variable->compute_atom(xvar,igroup,&sforce[0][0],3,0);
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],3,0);
if (zstyle == EQUAL) zvalue = input->variable->compute_equal(zvar);
else if (zstyle == ATOM && sforce)
@ -263,19 +263,19 @@ void FixSetForce::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 (iregion >= 0 &&
!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
continue;
foriginal[0] += f[i][0];
foriginal[1] += f[i][1];
foriginal[2] += 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;
foriginal[0] += f[i][0];
foriginal[1] += f[i][1];
foriginal[2] += 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;
}
}
}
@ -291,12 +291,12 @@ void FixSetForce::post_force_respa(int vflag, int ilevel, int iloop)
double **f = atom->f;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (xstyle) f[i][0] = 0.0;
if (ystyle) f[i][1] = 0.0;
if (zstyle) f[i][2] = 0.0;
if (xstyle) f[i][0] = 0.0;
if (ystyle) f[i][1] = 0.0;
if (zstyle) f[i][2] = 0.0;
}
}
}