LJTable Class Reference

#include <LJTable.h>

Classes
struct	TableEntry

Public Member Functions
	LJTable (void)
	~LJTable (void)
const TableEntry *	table_row (unsigned int i) const
const TableEntry *	table_val (unsigned int i, unsigned int j) const
const TableEntry *	table_val_scale14 (unsigned int i, unsigned int j) const
const TableEntry *	get_table () const
int	get_table_dim () const

Detailed Description

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.

Constructor & Destructor Documentation

LJTable()

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::LJPMESerialRealSpaceOn, Node::molecule, Node::Object(), Node::parameters, Node::simParameters, SimParameters::soluteScalingOn, and Molecule::ss_num_vdw_params.

{
  Bool soluteScalingOn = Node::Object()->simParameters->soluteScalingOn;
  Bool LJPMESerialRealSpaceOn = Node::Object()->simParameters->LJPMESerialRealSpaceOn;

  if (!soluteScalingOn) {
  table_dim = Node::Object()->parameters->get_num_vdw_params();
  } else {
  int ss_dim = Node::Object()->molecule->ss_num_vdw_params;
  table_dim = ss_dim + Node::Object()->parameters->get_num_vdw_params();
  }
  table_alloc = new char[2*table_dim*table_dim*sizeof(TableEntry) + 31];
  char *table_align = table_alloc;
  while ( (long)table_align % 32 ) table_align++;
  table = (TableEntry *) table_align;
  for (register int i=0; i < table_dim; i++)
    for (register int j=i; j < table_dim; j++)
    {
      TableEntry *curij = &(table[2*(i*table_dim+j)]);
      TableEntry *curji = &(table[2*(j*table_dim+i)]);
      // Set the repulsion and dispersion to zero if we do LJ-PME
      if ( ! LJPMESerialRealSpaceOn ) {
        compute_vdw_params(i,j,curij,curij+1);
      } else {
        curij->A = curij->B = 0.0;
        curji->A = curji->B = 0.0;
      }

      // Copy to transpose entry
      *curji = *curij;
      *(curji + 1) = *(curij + 1);
    }

}

~LJTable()

LJTable::~LJTable

(

void

)

Definition at line 52 of file LJTable.C.

{
  delete [] table_alloc;
}

Member Function Documentation

get_table()

const TableEntry* LJTable::get_table ( ) const

inline

Definition at line 43 of file LJTable.h.

Referenced by dumpbench().

{ return table; }

get_table_dim()

int LJTable::get_table_dim ( ) const

inline

Definition at line 44 of file LJTable.h.

Referenced by dumpbench(), and ComputeNonbondedUtil::select().

{ return table_dim; }

table_row()

const TableEntry* LJTable::table_row ( unsigned int  i ) const

inline

Definition at line 31 of file LJTable.h.

                                                    {
    return table + 2 * (i * table_dim);
  }

table_val()

const TableEntry* LJTable::table_val ( unsigned int  i, unsigned int  j  ) const

inline

Definition at line 35 of file LJTable.h.

                                                                    {
    return table + 2 * (i * table_dim + j);
  }

table_val_scale14()

const TableEntry* LJTable::table_val_scale14 ( unsigned int  i, unsigned int  j  ) const

inline

Definition at line 39 of file LJTable.h.

                                                                            {
    return table + 2 * (i * table_dim + j) + 1;
  }

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The documentation for this class was generated from the following files:

• LJTable.h
• LJTable.C