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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1272 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-01-02 19:24:46 +00:00
parent 428ca84042
commit b2e9f7dc10
145 changed files with 2801 additions and 2615 deletions
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53
src/modify.cpp
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@ -132,11 +132,6 @@ void Modify::init()
restart_deallocate();
// init each fix
comm->maxforward_fix = comm->maxreverse_fix = 0;
for (i = 0; i < nfix; i++) fix[i]->init();
// create lists of fixes to call at each stage of run
list_init(INITIAL_INTEGRATE,n_initial_integrate,list_initial_integrate);
@ -161,13 +156,16 @@ void Modify::init()
list_init_compute();
// init each compute
// for computes that store invocation times, add initial step to their list
// init each fix, must come after call to list_init_compute()
for (i = 0; i < ncompute; i++) {
compute[i]->init();
if (compute[i]->timeflag) compute[i]->add_step(update->ntimestep);
}
comm->maxforward_fix = comm->maxreverse_fix = 0;
for (i = 0; i < nfix; i++) fix[i]->init();
// init each compute
// add initial step to ALL computes that store invocation times
for (i = 0; i < ncompute; i++) compute[i]->init();
modify->addstep_compute_all(update->ntimestep);
}
/* ----------------------------------------------------------------------
@ -352,7 +350,7 @@ void Modify::add_fix(int narg, char **arg)
error->all("Fix command before simulation box is defined");
if (narg < 3) error->all("Illegal fix command");
// find group ID
// check group ID
int igroup = group->find(arg[1]);
if (igroup == -1) error->all("Could not find fix group ID");
@ -501,13 +499,11 @@ void Modify::add_compute(int narg, char **arg)
{
if (narg < 3) error->all("Illegal compute command");
// error checks
// error check
for (int icompute = 0; icompute < ncompute; icompute++)
if (strcmp(arg[0],compute[icompute]->id) == 0)
error->all("Reuse of compute ID");
int igroup = group->find(arg[1]);
if (igroup == -1) error->all("Could not find compute group ID");
// extend Compute list if necessary
@ -581,28 +577,39 @@ int Modify::find_compute(char *id)
}
/* ----------------------------------------------------------------------
loop over computes that store invocation times
clear their invoked flag
called by classes that invoke computes
clear invoked flag of all computes
always called before computes are invoked
------------------------------------------------------------------------- */
void Modify::clearstep_compute()
{
for (int icompute = 0; icompute < n_timeflag; icompute++)
compute[list_timeflag[icompute]]->invoked = 0;
for (int icompute = 0; icompute < ncompute; icompute++)
compute[icompute]->invoked = 0;
}
/* ----------------------------------------------------------------------
loop over computes that store invocation times
loop only over computes that store invocation times
if it was invoked, schedule the next invocation
called by classes that invoke computes
always called after computes are invoked
------------------------------------------------------------------------- */
void Modify::addstep_compute(int ntimestep)
{
for (int icompute = 0; icompute < n_timeflag; icompute++)
if (compute[list_timeflag[icompute]]->invoked)
compute[list_timeflag[icompute]]->add_step(ntimestep);
compute[list_timeflag[icompute]]->addstep(ntimestep);
}
/* ----------------------------------------------------------------------
loop only all computes
schedule the next invocation for those that store invocation times
------------------------------------------------------------------------- */
void Modify::addstep_compute_all(int ntimestep)
{
for (int icompute = 0; icompute < ncompute; icompute++)
if (compute[icompute]->timeflag)
compute[icompute]->addstep(ntimestep);
}
/* ----------------------------------------------------------------------