Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.
Definition at line 13 of file LJTable.h.
LJTable::LJTable |
( |
void |
| ) |
|
Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.
Definition at line 16 of file LJTable.C.
References LJTable::TableEntry::A, LJTable::TableEntry::B, Parameters::get_num_vdw_params(), SimParameters::LJPMEOn, Node::molecule, Node::Object(), Node::parameters, Node::simParameters, SimParameters::soluteScalingOn, and Molecule::ss_num_vdw_params.
21 if (!soluteScalingOn) {
27 table_alloc =
new char[2*table_dim*table_dim*
sizeof(TableEntry) + 31];
28 char *table_align = table_alloc;
29 while ( (
long)table_align % 32 ) table_align++;
30 table = (TableEntry *) table_align;
31 for (
register int i=0; i < table_dim; i++)
32 for (
register int j=i; j < table_dim; j++)
34 TableEntry *curij = &(table[2*(i*table_dim+j)]);
35 TableEntry *curji = &(table[2*(j*table_dim+i)]);
38 compute_vdw_params(i,j,curij,curij+1);
40 curij->A = curij->B = 0.0;
41 curji->A = curji->B = 0.0;
46 *(curji + 1) = *(curij + 1);
SimParameters * simParameters
int get_num_vdw_params(void)