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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14164 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-10-22 22:06:49 +00:00
parent b229c719d0
commit cee848f948
70 changed files with 331 additions and 1390 deletions
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19
src/modify.cpp
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@ -42,7 +42,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
nfix = maxfix = 0;
n_initial_integrate = n_post_integrate = 0;
n_pre_exchange = n_pre_neighbor = 0;
n_pre_force = n_post_force = 0;
n_pre_force = n_pre_reverse = n_post_force = 0;
n_final_integrate = n_end_of_step = n_thermo_energy = 0;
n_initial_integrate_respa = n_post_integrate_respa = 0;
n_pre_force_respa = n_post_force_respa = n_final_integrate_respa = 0;
@ -52,7 +52,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
fmask = NULL;
list_initial_integrate = list_post_integrate = NULL;
list_pre_exchange = list_pre_neighbor = NULL;
list_pre_force = list_post_force = NULL;
list_pre_force = list_pre_reverse = list_post_force = NULL;
list_final_integrate = list_end_of_step = NULL;
list_thermo_energy = NULL;
list_initial_integrate_respa = list_post_integrate_respa = NULL;
@ -119,6 +119,7 @@ Modify::~Modify()
delete [] list_pre_exchange;
delete [] list_pre_neighbor;
delete [] list_pre_force;
delete [] list_pre_reverse;
delete [] list_post_force;
delete [] list_final_integrate;
delete [] list_end_of_step;
@ -162,6 +163,7 @@ void Modify::init()
list_init(PRE_EXCHANGE,n_pre_exchange,list_pre_exchange);
list_init(PRE_NEIGHBOR,n_pre_neighbor,list_pre_neighbor);
list_init(PRE_FORCE,n_pre_force,list_pre_force);
list_init(PRE_REVERSE,n_pre_reverse,list_pre_reverse);
list_init(POST_FORCE,n_post_force,list_post_force);
list_init(FINAL_INTEGRATE,n_final_integrate,list_final_integrate);
list_init_end_of_step(END_OF_STEP,n_end_of_step,list_end_of_step);
@ -382,6 +384,15 @@ void Modify::pre_force(int vflag)
for (int i = 0; i < n_pre_force; i++)
fix[list_pre_force[i]]->pre_force(vflag);
}
/* ----------------------------------------------------------------------
pre_reverse call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::pre_reverse(int eflag, int vflag)
{
for (int i = 0; i < n_pre_reverse; i++)
fix[list_pre_reverse[i]]->pre_reverse(eflag,vflag);
}
/* ----------------------------------------------------------------------
post_force call, only for relevant fixes
@ -789,8 +800,8 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
strcmp(style_restart_global[i],fix[ifix]->style) == 0) {
fix[ifix]->restart(state_restart_global[i]);
if (comm->me == 0) {
char *str = (char *) ("Resetting global state of Fix %s Style %s "
"from restart file info\n");
const char *str = (const char *) ("Resetting global state of Fix %s "
"Style %s from restart file info\n");
if (screen) fprintf(screen,str,fix[ifix]->id,fix[ifix]->style);
if (logfile) fprintf(logfile,str,fix[ifix]->id,fix[ifix]->style);
}