AtomTable Class Reference

#include <GromacsTopFile.h>

Public Member Functions
void	addType (const char *type, Real m, Real q, Real c6, Real c12)
int	getParams (const char *type, Real *m, Real *q, Real *c6, Real *c12) const
void	getType (int num, char *type) const
int	size () const

Detailed Description

Definition at line 203 of file GromacsTopFile.h.

Member Function Documentation

addType()

void AtomTable::addType	(	const char *	type,
		Real	m,
		Real	q,
		Real	c6,
		Real	c12
	)

Definition at line 1301 of file GromacsTopFile.C.

References ResizeArray< Elem >::add().

Referenced by GromacsTopFile::GromacsTopFile().

                                                 {
  typeArray.add(strdup(type));
  mArray.add(m);
  qArray.add(q);
  c6Array.add(c6);
  c12Array.add(c12);
}

getParams()

int AtomTable::getParams	(	const char *	type,
		Real *	m,
		Real *	q,
		Real *	c6,
		Real *	c12
	)		const

Definition at line 1323 of file GromacsTopFile.C.

References ResizeArray< Elem >::size().

Referenced by GromacsTopFile::getVDWParams(), and GromacsTopFile::GromacsTopFile().

                                               {
  int i;
  for(i=0;i<mArray.size();i++) {
    if(typeArray[i]==NULL) {
      fprintf(stderr,"Found NULL atom type in list.\n");
      exit(1);
    }
    if(0==strcmp(typeArray[i],type)) {
      *m = mArray[i];
      *q = qArray[i];
      *c6 = c6Array[i];
      *c12 = c12Array[i];
      return i;
    }
  }
  return -1;
}

getType()

void AtomTable::getType	(	int	num,
		char *	type
	)		const

Definition at line 1312 of file GromacsTopFile.C.

References NAMESIZE, and ResizeArray< Elem >::size().

Referenced by GromacsTopFile::getAtomParams().

                                                 {
  if(num>=mArray.size() || num<0) {
    fprintf(stderr,"atomParam index %d out of bounds!\n",num);
    exit(1);
  }
  strncpy(type,typeArray[num],NAMESIZE+1);
}

size()

int AtomTable::size ( ) const

inline

Definition at line 227 of file GromacsTopFile.h.

References ResizeArray< Elem >::size().

Referenced by GromacsTopFile::getNumAtomParams().

{ return mArray.size(); }

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

• GromacsTopFile.h
• GromacsTopFile.C