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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4425 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-08-03 18:42:04 +00:00
parent 6194e8cb1e
commit 8dbbd76a56
3 changed files with 42 additions and 24 deletions
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25
src/integrate.cpp
View File

@ -80,7 +80,8 @@ void Integrate::ev_setup()
/* ----------------------------------------------------------------------
set eflag,vflag for current iteration
based on computes that need info on this ntimestep
invoke matchstep() on all timestep-dependent computes to clear their arrays
eflag/vflag based on computes that need info on this ntimestep
eflag = 0 = no energy computation
eflag = 1 = global energy only
eflag = 2 = per-atom energy only
@ -94,31 +95,35 @@ void Integrate::ev_setup()
void Integrate::ev_set(int ntimestep)
{
int i;
int i,flag;
flag = 0;
int eflag_global = 0;
for (i = 0; i < nelist_global; i++)
if (elist_global[i]->matchstep(ntimestep)) break;
if (i < nelist_global) eflag_global = 1;
if (elist_global[i]->matchstep(ntimestep)) flag = 1;
if (flag) eflag_global = 1;
flag = 0;
int eflag_atom = 0;
for (i = 0; i < nelist_atom; i++)
if (elist_atom[i]->matchstep(ntimestep)) break;
if (i < nelist_atom) eflag_atom = 2;
if (elist_atom[i]->matchstep(ntimestep)) flag = 1;
if (flag) eflag_atom = 2;
if (eflag_global) update->eflag_global = ntimestep;
if (eflag_atom) update->eflag_atom = ntimestep;
eflag = eflag_global + eflag_atom;
flag = 0;
int vflag_global = 0;
for (i = 0; i < nvlist_global; i++)
if (vlist_global[i]->matchstep(ntimestep)) break;
if (i < nvlist_global) vflag_global = virial_style;
if (vlist_global[i]->matchstep(ntimestep)) flag = 1;
if (flag) vflag_global = virial_style;
flag = 0;
int vflag_atom = 0;
for (i = 0; i < nvlist_atom; i++)
if (vlist_atom[i]->matchstep(ntimestep)) break;
if (i < nvlist_atom) vflag_atom = 4;
if (vlist_atom[i]->matchstep(ntimestep)) flag = 1;
if (flag) vflag_atom = 4;
if (vflag_global) update->vflag_global = ntimestep;
if (vflag_atom) update->vflag_atom = ntimestep;

36
src/min.cpp
View File

@ -56,7 +56,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
dmax = 0.1;
linestyle = 0;
elist_atom = NULL;
elist_global = elist_atom = NULL;
vlist_global = vlist_atom = NULL;
nextra_global = 0;
@ -73,6 +73,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
Min::~Min()
{
delete [] elist_global;
delete [] elist_atom;
delete [] vlist_global;
delete [] vlist_atom;
@ -574,27 +575,32 @@ void Min::modify_params(int narg, char **arg)
void Min::ev_setup()
{
delete [] elist_global;
delete [] elist_atom;
delete [] vlist_global;
delete [] vlist_atom;
elist_atom = NULL;
elist_global = elist_atom = NULL;
vlist_global = vlist_atom = NULL;
nelist_atom = 0;
nelist_global = nelist_atom = 0;
nvlist_global = nvlist_atom = 0;
for (int i = 0; i < modify->ncompute; i++) {
if (modify->compute[i]->peflag) nelist_global++;
if (modify->compute[i]->peatomflag) nelist_atom++;
if (modify->compute[i]->pressflag) nvlist_global++;
if (modify->compute[i]->pressatomflag) nvlist_atom++;
}
if (nelist_global) elist_global = new Compute*[nelist_global];
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;
nelist_global = nelist_atom = 0;
nvlist_global = nvlist_atom = 0;
for (int i = 0; i < modify->ncompute; i++) {
if (modify->compute[i]->peflag)
elist_global[nelist_global++] = modify->compute[i];
if (modify->compute[i]->peatomflag)
elist_atom[nelist_atom++] = modify->compute[i];
if (modify->compute[i]->pressflag)
@ -606,7 +612,8 @@ void Min::ev_setup()
/* ----------------------------------------------------------------------
set eflag,vflag for current iteration
based on computes that need info on this ntimestep
invoke matchstep() on all timestep-dependent computes to clear their arrays
eflag/vflag based on computes that need info on this ntimestep
always set eflag_global = 1, since need energy every iteration
eflag = 0 = no energy computation
eflag = 1 = global energy only
@ -621,28 +628,33 @@ void Min::ev_setup()
void Min::ev_set(int ntimestep)
{
int i;
int i,flag;
int eflag_global = 1;
for (i = 0; i < nelist_global; i++)
elist_global[i]->matchstep(ntimestep);
flag = 0;
int eflag_atom = 0;
for (i = 0; i < nelist_atom; i++)
if (elist_atom[i]->matchstep(ntimestep)) break;
if (i < nelist_atom) eflag_atom = 2;
if (elist_atom[i]->matchstep(ntimestep)) flag = 1;
if (flag) eflag_atom = 2;
if (eflag_global) update->eflag_global = update->ntimestep;
if (eflag_atom) update->eflag_atom = update->ntimestep;
eflag = eflag_global + eflag_atom;
flag = 0;
int vflag_global = 0;
for (i = 0; i < nvlist_global; i++)
if (vlist_global[i]->matchstep(ntimestep)) break;
if (i < nvlist_global) vflag_global = virial_style;
if (vlist_global[i]->matchstep(ntimestep)) flag = 1;
if (flag) vflag_global = virial_style;
flag = 0;
int vflag_atom = 0;
for (i = 0; i < nvlist_atom; i++)
if (vlist_atom[i]->matchstep(ntimestep)) break;
if (i < nvlist_atom) vflag_atom = 4;
if (vlist_atom[i]->matchstep(ntimestep)) flag = 1;
if (flag) vflag_atom = 4;
if (vflag_global) update->vflag_global = update->ntimestep;
if (vflag_atom) update->vflag_atom = update->ntimestep;

5
src/min.h
View File

@ -50,9 +50,10 @@ class Min : protected Pointers {
double dmax; // max dist to move any atom in one step
int linestyle; // 0 = backtrack, 1 = quadratic
int nelist_atom; // # of PE,virial computes to check
int nelist_global,nelist_atom; // # of PE,virial computes to check
int nvlist_global,nvlist_atom;
class Compute **elist_atom; // list of PE,virial Computes
class Compute **elist_global; // lists of PE,virial Computes
class Compute **elist_atom;
class Compute **vlist_global;
class Compute **vlist_atom;