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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1783 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-05-09 15:01:30 +00:00
parent f2c1ad7ea1
commit c51a42c5dd
4 changed files with 31 additions and 21 deletions
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38
src/modify.cpp
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@ -328,18 +328,35 @@ void Modify::min_post_force(int vflag)
return energy and forces on extra degrees of freedom
------------------------------------------------------------------------- */
double Modify::min_energy(double *xextra, double *fextra)
double Modify::min_energy(double *fextra)
{
int ifix,index;
index = 0;
double energy_extra = 0.0;
double eng = 0.0;
for (int i = 0; i < n_min_energy; i++) {
ifix = list_min_energy[i];
energy_extra += fix[ifix]->min_energy(&xextra[index],&fextra[index]);
eng += fix[ifix]->min_energy(&fextra[index]);
index += fix[ifix]->min_dof();
}
return eng;
}
/* ----------------------------------------------------------------------
minimizer energy, force evaluation only for relevant fixes
return energy and forces on extra degrees of freedom
------------------------------------------------------------------------- */
void Modify::min_step(double delta, double *fextra)
{
int ifix,index;
index = 0;
for (int i = 0; i < n_min_energy; i++) {
ifix = list_min_energy[i];
fix[ifix]->min_step(delta,&fextra[index]);
index += fix[ifix]->min_dof();
}
return energy_extra;
}
/* ----------------------------------------------------------------------
@ -354,19 +371,6 @@ int Modify::min_dof()
return ndof;
}
/* ----------------------------------------------------------------------
minimizer initial xextra values only from relevant fixes
------------------------------------------------------------------------- */
void Modify::min_xinitial(double *xextra)
{
int index = 0;
for (int i = 0; i < n_min_energy; i++) {
fix[list_min_energy[i]]->min_xinitial(&xextra[index]);
index += fix[list_min_energy[i]]->min_dof();
}
}
/* ----------------------------------------------------------------------
add a new fix or replace one with same ID
------------------------------------------------------------------------- */