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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3074 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-08-14 20:54:10 +00:00
parent 5234b15cd5
commit 33ff40dd7e
19 changed files with 1116 additions and 628 deletions
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12
src/modify.cpp
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@ -428,26 +428,26 @@ void Modify::min_store()
}
/* ----------------------------------------------------------------------
displace extra dof along vector fextra, only for relevant fixes
displace extra dof along vector hextra, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::min_step(double alpha, double *fextra)
void Modify::min_step(double alpha, double *hextra)
{
int ifix,index;
index = 0;
for (int i = 0; i < n_min_energy; i++) {
ifix = list_min_energy[i];
fix[ifix]->min_step(alpha,&fextra[index]);
fix[ifix]->min_step(alpha,&hextra[index]);
index += fix[ifix]->min_dof();
}
}
/* ----------------------------------------------------------------------
compute max allowed step size along vector fextra, only for relevant fixes
compute max allowed step size along vector hextra, only for relevant fixes
------------------------------------------------------------------------- */
double Modify::max_alpha(double *fextra)
double Modify::max_alpha(double *hextra)
{
int ifix,index;
@ -455,7 +455,7 @@ double Modify::max_alpha(double *fextra)
index = 0;
for (int i = 0; i < n_min_energy; i++) {
ifix = list_min_energy[i];
double alpha_one = fix[ifix]->max_alpha(&fextra[index]);
double alpha_one = fix[ifix]->max_alpha(&hextra[index]);
alpha = MIN(alpha,alpha_one);
index += fix[ifix]->min_dof();
}