BondTable Class Reference

#include <GromacsTopFile.h>

Public Member Functions
int	size () const
int	getIndex (Real b0, Real kB, int funct)
void	addType (const char *typea, const char *typeb, Real b0, Real kB, int funct)
void	getParams (int num, Real *b0, Real *kB, int *funct) const
int	getParams (const char *typea, const char *typeb, int funct, Real *b0, Real *kB) const

Detailed Description

Definition at line 234 of file GromacsTopFile.h.

Member Function Documentation

void BondTable::addType	(	const char *	typea,
		const char *	typeb,
		Real	b0,
		Real	kB,
		int	funct
	)

Definition at line 1271 of file GromacsTopFile.C.

References ResizeArray< T >::add().

Referenced by GromacsTopFile::GromacsTopFile().

                                                           {
  b0Array.add(b0);
  kBArray.add(kB);
  functArray.add(funct);
  typeaArray.add(strdup(typea));
  typebArray.add(strdup(typeb));
}

int BondTable::getIndex	(	Real	b0,
		Real	kB,
		int	funct
	)

Definition at line 990 of file GromacsTopFile.C.

References ResizeArray< T >::add(), and ResizeArray< T >::size().

Referenced by GromacsTopFile::GromacsTopFile().

                                                     {
  /* check to see if it is in the table already */
  int i;
  for(i=0;i<b0Array.size();i++) {
    if(fabs(b0-b0Array[i])<0.00001 &&
       fabs(kB-kBArray[i])<0.00001 &&
       funct == functArray[i]) {
      return i;
    }
  }
  
  /* nope, it wasn't in the table add a new element! */
  b0Array.add(b0);
  kBArray.add(kB);
  functArray.add(funct);
  typeaArray.add(NULL);
  typebArray.add(NULL);
  return b0Array.size()-1;
}

void BondTable::getParams	(	int	num,
		Real *	b0,
		Real *	kB,
		int *	funct
	)		const

Definition at line 1109 of file GromacsTopFile.C.

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

        {
  *b0=b0Array[num];
  *kB=kBArray[num];
  *funct=functArray[num];
}

int BondTable::getParams	(	const char *	typea,
		const char *	typeb,
		int	funct,
		Real *	b0,
		Real *	kB
	)		const

Definition at line 1282 of file GromacsTopFile.C.

References ResizeArray< T >::size().

                                                                     {
  int i;
  for(i=0;i<b0Array.size();i++) {
    if(typeaArray[i] == NULL || typebArray[i] == NULL) continue;
    if( (0==strcmp(typea,typeaArray[i]) &&
         0==strcmp(typeb,typebArray[i]))
     || (0==strcmp(typeb,typeaArray[i]) &&
         0==strcmp(typea,typebArray[i]))
     && funct==functArray[i]) {
      *b0 = b0Array[i];
      *kB = kBArray[i];
      return i;
    }
  }
  return -1;
}

int BondTable::size ( ) const

inline

Definition at line 245 of file GromacsTopFile.h.

References ResizeArray< T >::size().

Referenced by GromacsTopFile::getNumBondParams().

{ return b0Array.size(); }

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

• GromacsTopFile.h
• GromacsTopFile.C