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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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49
src/min_cg.cpp
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@ -57,17 +57,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
MinCG::MinCG(LAMMPS *lmp) : Min(lmp)
{
vlist = NULL;
}
/* ---------------------------------------------------------------------- */
MinCG::~MinCG()
{
delete [] vlist;
}
MinCG::MinCG(LAMMPS *lmp) : Min(lmp) {}
/* ---------------------------------------------------------------------- */
@ -96,20 +86,9 @@ void MinCG::init()
if (force->newton_pair) virial_style = 2;
else virial_style = 1;
// vlist = list of computes for pressure
// setup lists of computes for global and per-atom PE and pressure
delete [] vlist;
vlist = NULL;
nvlist = 0;
for (int i = 0; i < modify->ncompute; i++)
if (modify->compute[i]->pressflag) nvlist++;
if (nvlist) vlist = new Compute*[nvlist];
nvlist = 0;
for (int i = 0; i < modify->ncompute; i++)
if (modify->compute[i]->pressflag) vlist[nvlist++] = modify->compute[i];
ev_setup();
// set flags for what arrays to clear in force_clear()
// need to clear torques if array exists
@ -256,7 +235,7 @@ void MinCG::setup()
// compute all forces
ev_set(update->ntimestep);
force_clear(vflag);
force_clear();
if (force->pair) force->pair->compute(eflag,vflag);
@ -409,7 +388,7 @@ void MinCG::eng_force(int *pndof, double **px, double **ph, double *peng)
}
ev_set(update->ntimestep);
force_clear(vflag);
force_clear();
timer->stamp();
@ -454,28 +433,12 @@ void MinCG::eng_force(int *pndof, double **px, double **ph, double *peng)
*peng = ecurrent;
}
/* ----------------------------------------------------------------------
eflag is always set, since minimizer needs potential energy
set vflag if a pressure compute is called this timestep
------------------------------------------------------------------------- */
void MinCG::ev_set(int ntimestep)
{
int i;
eflag = 1;
vflag = 0;
for (i = 0; i < nvlist; i++)
if (vlist[i]->match_step(ntimestep)) break;
if (i < nvlist) vflag = virial_style;
}
/* ----------------------------------------------------------------------
clear force on own & ghost atoms
setup and clear other arrays as needed
------------------------------------------------------------------------- */
void MinCG::force_clear(int vflag)
void MinCG::force_clear()
{
int i;