VDWTable Class Reference

#include <GromacsTopFile.h>

Public Member Functions
void	addType (const char *typea, const char *typeb, Real c6, Real c12)
void	add14Type (const char *typea, const char *typeb, Real c6pair, Real c12pair)
int	getParams (const char *typea, const char *typeb, Real *c6, Real *c12, Real *c6pair, Real *c12pair) const

Detailed Description

Definition at line 388 of file GromacsTopFile.h.

Member Function Documentation

add14Type()

void VDWTable::add14Type	(	const char *	typea,
		const char *	typeb,
		Real	c6pair,
		Real	c12pair
	)

Definition at line 1377 of file GromacsTopFile.C.

References ResizeArray< Elem >::add().

                                          {
  int i;

  /* check to see if the pair is already in the table */
  i = getIndex(typea,typeb);
  if(i != -1) {  /* it was in the table */
    c6PairArray[i] = c6pair;
    c12PairArray[i] = c12pair;
  }
  else { /* it wasn't in the table - add it! */
    typeAArray.add(strdup(typea));
    typeBArray.add(strdup(typeb));
    c6PairArray.add(c6pair);
    c12PairArray.add(c12pair);
    c6Array.add(0);
    c12Array.add(0);
  }
}

addType()

void VDWTable::addType	(	const char *	typea,
		const char *	typeb,
		Real	c6,
		Real	c12
	)

Definition at line 1357 of file GromacsTopFile.C.

References ResizeArray< Elem >::add().

Referenced by GromacsTopFile::GromacsTopFile().

                                 {
  int i;

  /* check to see if the pair is already in the table */
  i = getIndex(typea,typeb);
  if(i != -1) {  /* it was in the table */
    c6Array[i] = c6;
    c12Array[i] = c12;
  }
  else { /* it wasn't in the table - add it! */
    typeAArray.add(strdup(typea));
    typeBArray.add(strdup(typeb));
    c6Array.add(c6);
    c12Array.add(c12);
    c6PairArray.add(0);
    c12PairArray.add(0);
  }
}

getParams()

int VDWTable::getParams	(	const char *	typea,
		const char *	typeb,
		Real *	c6,
		Real *	c12,
		Real *	c6pair,
		Real *	c12pair
	)		const

Definition at line 1400 of file GromacsTopFile.C.

Referenced by GromacsTopFile::getVDWParams().

                                                                      {
  int i;
  /* check to see if the pair is already in the table */
  i = getIndex(typea,typeb);
  if(i != -1) {  /* it was in the table - return the parameters  */
    *c6 = c6Array[i];
    *c12 = c12Array[i];
    *c6pair = c6PairArray[i];
    *c12pair = c12PairArray[i];
  }
  return i;
}

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

• GromacsTopFile.h
• GromacsTopFile.C