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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1360 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-01-09 21:56:57 +00:00
parent 6eacb0b5f9
commit b2b8adfae9
99 changed files with 487 additions and 375 deletions
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81
src/fix.cpp
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@ -14,7 +14,9 @@
#include "string.h"
#include "ctype.h"
#include "fix.h"
#include "atom.h"
#include "group.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -55,6 +57,9 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
comm_forward = comm_reverse = 0;
maxvatom = 0;
vatom = NULL;
// mask settings - same as in modify.cpp
INITIAL_INTEGRATE = 1;
@ -77,6 +82,7 @@ Fix::~Fix()
{
delete [] id;
delete [] style;
memory->destroy_2d_double_array(vatom);
}
/* ----------------------------------------------------------------------
@ -103,3 +109,78 @@ void Fix::modify_params(int narg, char **arg)
}
}
}
/* ----------------------------------------------------------------------
setup for virial computation
see integrate::ev_set() for values of vflag (0-6)
------------------------------------------------------------------------- */
void Fix::v_setup(int vflag)
{
int i,n;
evflag = 1;
vflag_global = vflag % 4;
vflag_atom = vflag / 4;
// reallocate per-atom array if necessary
if (vflag_atom && atom->nlocal > maxvatom) {
maxvatom = atom->nmax;
memory->destroy_2d_double_array(vatom);
vatom = memory->create_2d_double_array(maxvatom,6,"bond:vatom");
}
// zero accumulators
if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;
if (vflag_atom) {
n = atom->nlocal;
for (i = 0; i < n; i++) {
vatom[i][0] = 0.0;
vatom[i][1] = 0.0;
vatom[i][2] = 0.0;
vatom[i][3] = 0.0;
vatom[i][4] = 0.0;
vatom[i][5] = 0.0;
}
}
}
/* ----------------------------------------------------------------------
tally virial into global and per-atom accumulators
v = total virial for the interaction involving total atoms
n = # of local atoms involved, with local indices in list
increment global virial by n/total fraction
increment per-atom virial of each atom in list by 1/total fraction
assumes other procs will tally left-over fractions
------------------------------------------------------------------------- */
void Fix::v_tally(int n, int *list, double total, double *v)
{
int m;
if (vflag_global) {
double fraction = n/total;
virial[0] += fraction*v[0];
virial[1] += fraction*v[1];
virial[2] += fraction*v[2];
virial[3] += fraction*v[3];
virial[4] += fraction*v[4];
virial[5] += fraction*v[5];
}
if (vflag_atom) {
double fraction = 1.0/total;
for (int i = 0; i < n; i++) {
m = list[i];
vatom[m][0] += fraction*v[0];
vatom[m][1] += fraction*v[1];
vatom[m][2] += fraction*v[2];
vatom[m][3] += fraction*v[3];
vatom[m][4] += fraction*v[4];
vatom[m][5] += fraction*v[5];
}
}
}