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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3924 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-03-25 16:24:30 +00:00
parent 3a6ea84a72
commit ff4be99542
26 changed files with 211 additions and 213 deletions
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18
src/modify.cpp
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@ -348,21 +348,21 @@ double Modify::thermo_energy()
1st half of rRESPA integrate call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::initial_integrate_respa(int vflag, int ilevel, int flag)
void Modify::initial_integrate_respa(int vflag, int ilevel, int iloop)
{
for (int i = 0; i < n_initial_integrate_respa; i++)
fix[list_initial_integrate_respa[i]]->
initial_integrate_respa(vflag,ilevel,flag);
initial_integrate_respa(vflag,ilevel,iloop);
}
/* ----------------------------------------------------------------------
rRESPA post_integrate call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::post_integrate_respa(int ilevel, int flag)
void Modify::post_integrate_respa(int ilevel, int iloop)
{
for (int i = 0; i < n_post_integrate_respa; i++)
fix[list_post_integrate_respa[i]]->post_integrate_respa(ilevel,flag);
fix[list_post_integrate_respa[i]]->post_integrate_respa(ilevel,iloop);
}
/* ----------------------------------------------------------------------
@ -389,10 +389,10 @@ void Modify::post_force_respa(int vflag, int ilevel, int iloop)
2nd half of rRESPA integrate call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::final_integrate_respa(int ilevel)
void Modify::final_integrate_respa(int ilevel, int iloop)
{
for (int i = 0; i < n_final_integrate_respa; i++)
fix[list_final_integrate_respa[i]]->final_integrate_respa(ilevel);
fix[list_final_integrate_respa[i]]->final_integrate_respa(ilevel,iloop);
}
/* ----------------------------------------------------------------------
@ -533,8 +533,10 @@ void Modify::add_fix(int narg, char **arg)
// error if new style does not match old style
// since can't replace it (all when-to-invoke ptrs would be invalid)
// warn if new group != old group
// delete old fix
// set ptr to NULL in case new fix scans list of fixes
// delete old fix, but do not call update_callback(),
// since will replace this fix and thus other fix locs will not change
// set ptr to NULL in case new fix scans list of fixes,
// e.g. scan will occur in add_callback() if called by new fix
// if fix ID does not exist:
// set newflag = 1 so create new fix
// extend fix and fmask lists as necessary