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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5836 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-03-26 00:50:29 +00:00
parent fbb475b9cd
commit 1f2a7add78
131 changed files with 1278 additions and 1496 deletions
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86
src/pair_table.cpp
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@ -369,12 +369,9 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
fgets(line,MAXLINE,fp);
param_extract(tb,line);
tb->rfile = (double *)
memory->smalloc(tb->ninput*sizeof(double),"pair:rfile");
tb->efile = (double *)
memory->smalloc(tb->ninput*sizeof(double),"pair:efile");
tb->ffile = (double *)
memory->smalloc(tb->ninput*sizeof(double),"pair:ffile");
memory->create(tb->rfile,tb->ninput,"pair:rfile");
memory->create(tb->efile,tb->ninput,"pair:efile");
memory->create(tb->ffile,tb->ninput,"pair:ffile");
// setup bitmap parameters for table to read in
@ -437,12 +434,9 @@ void PairTable::bcast_table(Table *tb)
int me;
MPI_Comm_rank(world,&me);
if (me > 0) {
tb->rfile = (double *)
memory->smalloc(tb->ninput*sizeof(double),"pair:rfile");
tb->efile = (double *)
memory->smalloc(tb->ninput*sizeof(double),"pair:efile");
tb->ffile = (double *)
memory->smalloc(tb->ninput*sizeof(double),"pair:ffile");
memory->create(tb->rfile,tb->ninput,"pair:rfile");
memory->create(tb->efile,tb->ninput,"pair:efile");
memory->create(tb->ffile,tb->ninput,"pair:ffile");
}
MPI_Bcast(tb->rfile,tb->ninput,MPI_DOUBLE,0,world);
@ -468,10 +462,8 @@ void PairTable::bcast_table(Table *tb)
void PairTable::spline_table(Table *tb)
{
tb->e2file = (double *)
memory->smalloc(tb->ninput*sizeof(double),"pair:e2file");
tb->f2file = (double *)
memory->smalloc(tb->ninput*sizeof(double),"pair:f2file");
memory->create(tb->e2file,tb->ninput,"pair:e2file");
memory->create(tb->f2file,tb->ninput,"pair:f2file");
double ep0 = - tb->ffile[0];
double epn = - tb->ffile[tb->ninput-1];
@ -557,8 +549,8 @@ void PairTable::compute_table(Table *tb)
// e,f are never a match to read-in values, always computed via spline interp
if (tabstyle == LOOKUP) {
tb->e = (double *) memory->smalloc(tlm1*sizeof(double),"pair:e");
tb->f = (double *) memory->smalloc(tlm1*sizeof(double),"pair:f");
memory->create(tb->e,tlm1,"pair:e");
memory->create(tb->f,tlm1,"pair:f");
double r,rsq;
for (int i = 0; i < tlm1; i++) {
@ -578,11 +570,11 @@ void PairTable::compute_table(Table *tb)
// e,f can match read-in values, else compute via spline interp
if (tabstyle == LINEAR) {
tb->rsq = (double *) memory->smalloc(tablength*sizeof(double),"pair:rsq");
tb->e = (double *) memory->smalloc(tablength*sizeof(double),"pair:e");
tb->f = (double *) memory->smalloc(tablength*sizeof(double),"pair:f");
tb->de = (double *) memory->smalloc(tlm1*sizeof(double),"pair:de");
tb->df = (double *) memory->smalloc(tlm1*sizeof(double),"pair:df");
memory->create(tb->rsq,tablength,"pair:rsq");
memory->create(tb->e,tablength,"pair:e");
memory->create(tb->f,tablength,"pair:f");
memory->create(tb->de,tlm1,"pair:de");
memory->create(tb->df,tlm1,"pair:df");
double r,rsq;
for (int i = 0; i < tablength; i++) {
@ -613,11 +605,11 @@ void PairTable::compute_table(Table *tb)
// e,f can match read-in values, else compute via spline interp
if (tabstyle == SPLINE) {
tb->rsq = (double *) memory->smalloc(tablength*sizeof(double),"pair:rsq");
tb->e = (double *) memory->smalloc(tablength*sizeof(double),"pair:e");
tb->f = (double *) memory->smalloc(tablength*sizeof(double),"pair:f");
tb->e2 = (double *) memory->smalloc(tablength*sizeof(double),"pair:e2");
tb->f2 = (double *) memory->smalloc(tablength*sizeof(double),"pair:f2");
memory->create(tb->rsq,tablength,"pair:rsq");
memory->create(tb->e,tablength,"pair:e");
memory->create(tb->f,tablength,"pair:f");
memory->create(tb->e2,tablength,"pair:e2");
memory->create(tb->f2,tablength,"pair:f2");
tb->deltasq6 = tb->delta*tb->delta / 6.0;
@ -688,12 +680,12 @@ void PairTable::compute_table(Table *tb)
int ntable = 1 << tablength;
int ntablem1 = ntable - 1;
tb->rsq = (double *) memory->smalloc(ntable*sizeof(double),"pair:rsq");
tb->e = (double *) memory->smalloc(ntable*sizeof(double),"pair:e");
tb->f = (double *) memory->smalloc(ntable*sizeof(double),"pair:f");
tb->de = (double *) memory->smalloc(ntable*sizeof(double),"pair:de");
tb->df = (double *) memory->smalloc(ntable*sizeof(double),"pair:df");
tb->drsq = (double *) memory->smalloc(ntable*sizeof(double),"pair:drsq");
memory->create(tb->rsq,ntable,"pair:rsq");
memory->create(tb->e,ntable,"pair:e");
memory->create(tb->f,ntable,"pair:f");
memory->create(tb->de,ntable,"pair:de");
memory->create(tb->df,ntable,"pair:df");
memory->create(tb->drsq,ntable,"pair:drsq");
union_int_float_t minrsq_lookup;
minrsq_lookup.i = 0 << tb->nshiftbits;
@ -788,20 +780,20 @@ void PairTable::null_table(Table *tb)
void PairTable::free_table(Table *tb)
{
memory->sfree(tb->rfile);
memory->sfree(tb->efile);
memory->sfree(tb->ffile);
memory->sfree(tb->e2file);
memory->sfree(tb->f2file);
memory->destroy(tb->rfile);
memory->destroy(tb->efile);
memory->destroy(tb->ffile);
memory->destroy(tb->e2file);
memory->destroy(tb->f2file);
memory->sfree(tb->rsq);
memory->sfree(tb->drsq);
memory->sfree(tb->e);
memory->sfree(tb->de);
memory->sfree(tb->f);
memory->sfree(tb->df);
memory->sfree(tb->e2);
memory->sfree(tb->f2);
memory->destroy(tb->rsq);
memory->destroy(tb->drsq);
memory->destroy(tb->e);
memory->destroy(tb->de);
memory->destroy(tb->f);
memory->destroy(tb->df);
memory->destroy(tb->e2);
memory->destroy(tb->f2);
}
/* ----------------------------------------------------------------------