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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2014 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-08-01 14:58:22 +00:00
parent 6dad21f7aa
commit 3c3bc8a0f8
4 changed files with 43 additions and 10 deletions
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36
src/fix_add_force.cpp
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@ -28,9 +28,11 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
{
if (narg != 6) error->all("Illegal fix addforce command");
scalar_flag = 1;
vector_flag = 1;
size_vector = 3;
scalar_vector_freq = 1;
extscalar = 1;
extvector = 1;
xvalue = atof(arg[3]);
@ -38,7 +40,7 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
zvalue = atof(arg[5]);
force_flag = 0;
foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0;
}
/* ---------------------------------------------------------------------- */
@ -47,6 +49,7 @@ int FixAddForce::setmask()
{
int mask = 0;
mask |= POST_FORCE;
mask |= THERMO_ENERGY;
mask |= POST_FORCE_RESPA;
mask |= MIN_POST_FORCE;
return mask;
@ -84,18 +87,22 @@ void FixAddForce::min_setup(int vflag)
void FixAddForce::post_force(int vflag)
{
double **x = atom->x;
double **f = atom->f;
int *mask = atom->mask;
int nlocal = atom->nlocal;
foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0;
force_flag = 0;
// foriginal[0] = - x dot f = "potential" for added force
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
foriginal[0] += f[i][0];
foriginal[1] += f[i][1];
foriginal[2] += f[i][2];
foriginal[0] -= xvalue*x[i][0] + yvalue*x[i][1] + zvalue[i][2];
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;
@ -116,6 +123,21 @@ void FixAddForce::min_post_force(int vflag)
post_force(vflag);
}
/* ----------------------------------------------------------------------
potential energy of added force
------------------------------------------------------------------------- */
double FixAddForce::compute_scalar()
{
// only sum across procs one time
if (force_flag == 0) {
MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world);
force_flag = 1;
}
return foriginal_all[0];
}
/* ----------------------------------------------------------------------
return components of total force on fix group before force was changed
------------------------------------------------------------------------- */
@ -125,8 +147,8 @@ double FixAddForce::compute_vector(int n)
// only sum across procs one time
if (force_flag == 0) {
MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world);
force_flag = 1;
}
return foriginal_all[n];
return foriginal_all[n+1];
}

3
src/fix_add_force.h
View File

@ -28,11 +28,12 @@ class FixAddForce : public Fix {
void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);
double compute_scalar();
double compute_vector(int);
private:
double xvalue,yvalue,zvalue;
double foriginal[3],foriginal_all[3];
double foriginal[4],foriginal_all[4];
int force_flag;
int nlevels_respa;
};

13
src/fix_spring_self.cpp
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@ -94,6 +94,7 @@ int FixSpringSelf::setmask()
{
int mask = 0;
mask |= POST_FORCE;
mask |= THERMO_ENERGY;
mask |= POST_FORCE_RESPA;
mask |= MIN_POST_FORCE;
return mask;
@ -122,6 +123,13 @@ void FixSpringSelf::setup(int vflag)
/* ---------------------------------------------------------------------- */
void FixSpringSelf::min_setup(int vflag)
{
post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixSpringSelf::post_force(int vflag)
{
double **x = atom->x;
@ -135,7 +143,7 @@ void FixSpringSelf::post_force(int vflag)
double zprd = domain->zprd;
int xbox,ybox,zbox;
double dx,dy,dz;
double espring = 0.0;
espring = 0.0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@ -150,6 +158,8 @@ void FixSpringSelf::post_force(int vflag)
f[i][2] -= k*dz;
espring += k * (dx*dx + dy*dy + dz*dz);
}
espring *= 0.5;
}
/* ---------------------------------------------------------------------- */
@ -165,7 +175,6 @@ void FixSpringSelf::post_force_respa(int vflag, int ilevel, int iloop)
double FixSpringSelf::compute_scalar()
{
espring *= 0.5;
double all;
MPI_Allreduce(&espring,&all,1,MPI_DOUBLE,MPI_SUM,world);
return all;

1
src/fix_spring_self.h
View File

@ -25,6 +25,7 @@ class FixSpringSelf : public Fix {
int setmask();
void init();
void setup(int);
void min_setup(int);
void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);