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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1193 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-11-30 21:54:30 +00:00
parent d9df67ded2
commit 8fb52958ce
124 changed files with 4220 additions and 3618 deletions
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90
src/min.cpp
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@ -14,6 +14,8 @@
#include "stdlib.h"
#include "string.h"
#include "min.h"
#include "modify.h"
#include "compute.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -29,6 +31,18 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
dmin = 1.0e-5;
dmax = 0.1;
lineiter = 10;
elist_atom = NULL;
vlist_global = vlist_atom = NULL;
}
/* ---------------------------------------------------------------------- */
Min::~Min()
{
delete [] elist_atom;
delete [] vlist_global;
delete [] vlist_atom;
}
/* ---------------------------------------------------------------------- */
@ -60,3 +74,79 @@ void Min::modify_params(int narg, char **arg)
} else error->all("Illegal min_modify command");
}
}
/* ----------------------------------------------------------------------
setup lists of computes for global and per-atom PE and pressure
------------------------------------------------------------------------- */
void Min::ev_setup()
{
delete [] elist_atom;
delete [] vlist_global;
delete [] vlist_atom;
elist_atom = NULL;
vlist_global = vlist_atom = NULL;
nelist_atom = 0;
nvlist_global = nvlist_atom = 0;
for (int i = 0; i < modify->ncompute; i++) {
if (modify->compute[i]->peatomflag) nelist_atom++;
if (modify->compute[i]->pressflag) nvlist_global++;
if (modify->compute[i]->pressatomflag) nvlist_atom++;
}
if (nelist_atom) elist_atom = new Compute*[nelist_atom];
if (nvlist_global) vlist_global = new Compute*[nvlist_global];
if (nvlist_atom) vlist_atom = new Compute*[nvlist_atom];
nelist_atom = 0;
nvlist_global = nvlist_atom = 0;
for (int i = 0; i < modify->ncompute; i++) {
if (modify->compute[i]->peatomflag)
elist_atom[nelist_atom++] = modify->compute[i];
if (modify->compute[i]->pressflag)
vlist_global[nvlist_global++] = modify->compute[i];
if (modify->compute[i]->pressatomflag)
vlist_atom[nvlist_atom++] = modify->compute[i];
}
}
/* ----------------------------------------------------------------------
set eflag,vflag for current iteration with ntimestep
always set eflag_global = 1, since need energy every iteration
eflag = 0 = no energy computation
eflag = 1 = global energy only
eflag = 2 = per-atom energy only
eflag = 3 = both global and per-atom energy
vflag = 0 = no virial computation (pressure)
vflag = 1 = global virial with pair portion via sum of pairwise interactions
vflag = 2 = global virial with pair portion via F dot r including ghosts
vflag = 4 = per-atom virial only
vflag = 5 or 6 = both global and per-atom virial
------------------------------------------------------------------------- */
void Min::ev_set(int ntimestep)
{
int i;
int eflag_global = 1;
int eflag_atom = 0;
for (i = 0; i < nelist_atom; i++)
if (elist_atom[i]->match_step(ntimestep)) break;
if (i < nelist_atom) eflag_atom = 2;
eflag = eflag_global + eflag_atom;
int vflag_global = 0;
for (i = 0; i < nvlist_global; i++)
if (vlist_global[i]->match_step(ntimestep)) break;
if (i < nvlist_global) vflag_global = virial_style;
int vflag_atom = 0;
for (i = 0; i < nvlist_atom; i++)
if (vlist_atom[i]->match_step(ntimestep)) break;
if (i < nvlist_atom) vflag_atom = 4;
vflag = vflag_global + vflag_atom;
}