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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4589 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-08-25 17:03:55 +00:00
parent 02adb67715
commit a5f54fa1e2
16 changed files with 160 additions and 144 deletions
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39
src/min.cpp
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@ -135,12 +135,12 @@ void Min::init()
ev_setup();
// set flags for what arrays to clear in force_clear()
// need to clear torques,eforce if arrays exists
// need to clear torques,erforce if arrays exists
torqueflag = 0;
if (atom->torque_flag) torqueflag = 1;
eforceflag = 0;
if (atom->eforce_flag) eforceflag = 1;
erforceflag = 0;
if (atom->erforce_flag) erforceflag = 1;
// orthogonal vs triclinic simulation box
@ -246,6 +246,12 @@ void Min::setup()
if (force->newton) comm->reverse_comm();
// update per-atom minimization variables stored by pair styles
if (nextra_atom)
for (int m = 0; m < nextra_atom; m++)
requestor[m]->min_xf_get(m);
modify->setup(vflag);
output->setup(1);
@ -310,6 +316,12 @@ void Min::setup_minimal(int flag)
if (force->newton) comm->reverse_comm();
// update per-atom minimization variables stored by pair styles
if (nextra_atom)
for (int m = 0; m < nextra_atom; m++)
requestor[m]->min_xf_get(m);
modify->setup(vflag);
// stats for Finish to print
@ -468,6 +480,12 @@ double Min::energy_force(int resetflag)
timer->stamp(TIME_COMM);
}
// update per-atom minimization variables stored by pair styles
if (nextra_atom)
for (int m = 0; m < nextra_atom; m++)
requestor[m]->min_xf_get(m);
// fixes that affect minimization
if (modify->n_min_post_force) modify->min_post_force(vflag);
@ -523,19 +541,21 @@ void Min::force_clear()
}
}
if (eforceflag) {
double *eforce = atom->eforce;
if (erforceflag) {
double *erforce = atom->erforce;
for (i = 0; i < nall; i++)
eforce[i] = 0.0;
erforce[i] = 0.0;
}
}
/* ----------------------------------------------------------------------
clear force on own & ghost atoms
setup and clear other arrays as needed
pair style makes request to add a per-atom variables to minimization
requestor stores callback to pair class to invoke during min
to get current variable and forces on it and to update the variable
return flag that pair can use if it registers multiple variables
------------------------------------------------------------------------- */
void Min::request(Pair *pair, int peratom, double maxvalue)
int Min::request(Pair *pair, int peratom, double maxvalue)
{
int n = nextra_atom + 1;
xextra_atom = (double **) memory->srealloc(xextra_atom,n*sizeof(double *),
@ -555,6 +575,7 @@ void Min::request(Pair *pair, int peratom, double maxvalue)
extra_peratom[nextra_atom] = peratom;
extra_max[nextra_atom] = maxvalue;
nextra_atom++;
return nextra_atom-1;
}
/* ---------------------------------------------------------------------- */