DihedralTable Class Reference

#include <GromacsTopFile.h>

Public Member Functions
int	size () const
int	getIndex (const Real *c, int mult, int funct)
void	addType (const char *typea, const char *typeb, const Real *c, int mult, int funct)
void	getParams (int num, Real *c, int *mult, int *funct) const
int	getParams (const char *typea, const char *typeb, const char *typec, const char *typed, int funct, Real *c, int *mult) const

Detailed Description

Definition at line 332 of file GromacsTopFile.h.

Member Function Documentation

void DihedralTable::addType	(	const char *	typea,
		const char *	typeb,
		const Real *	c,
		int	mult,
		int	funct
	)

Definition at line 1169 of file GromacsTopFile.C.

References ResizeArray< T >::add().

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

                                                              {
  float *cNew;
  int i;

  if(typea != NULL) typeaArray.add(strdup(typea));
  if(typeb != NULL) typebArray.add(strdup(typeb));
  functArray.add(funct);

  if(funct==1) multArray.add(mult);
  else multArray.add(0);

  if(funct==1 || funct==2) { /* for these we only need two params */
    cNew = new float[2];
    cNew[0]=c[0];
    cNew[1]=c[1];
  } else if(funct==3) { /* for RB we need all 6 */
    cNew = new float[6];
    for(i=0;i<6;i++) {
      cNew[i]=c[i];
    }
  } else { /* error */
    fprintf(stderr,"Bad function number %d - don't know what to do!\n",
            funct);
    exit(1);
  }
  
  /* now push the actual parameters */
  cArray.add(cNew);
}

int DihedralTable::getIndex	(	const Real *	c,
		int	mult,
		int	funct
	)

Definition at line 1041 of file GromacsTopFile.C.

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

Referenced by GromacsTopFile::GromacsTopFile().

                                                               {
  /* check to see if it is in the table already */
  int i,j,jmax;
  if(funct==1 || funct==2) { /* for these we only need two params */
    jmax=2;
  } else { /* for RB we need all 6 */
    jmax=6;
  }

  for(i=0;i<cArray.size();i++) {
    int mismatch=0;
    if(mult != multArray[i]) continue;
    if(funct != functArray[i]) continue;

    for(j=0;j<jmax;j++) {
      if(fabs(c[j]-cArray[i][j])>=0.00001) {
        mismatch=1;
        break;
      }
    }
    if(!mismatch) {
      /* all of the parameters matched */
      return i;
    }
  }
  
  /* nope, it wasn't in the table add a new element! */
  addType(NULL,NULL,c,mult,funct);
  return cArray.size()-1;
}

void DihedralTable::getParams	(	int	num,
		Real *	c,
		int *	mult,
		int *	funct
	)		const

Definition at line 1129 of file GromacsTopFile.C.

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

                                                                            {
  int i;

  *funct=functArray[num]; /* first set the function */

  if(*funct==1 || *funct==2) { /* for these we only need two params */
    c[0]=cArray[num][0];
    c[1]=cArray[num][1];
  } else if(*funct==3) { /* for RB we need all 6 */
    for(i=0;i<6;i++) {
      c[i]=cArray[num][i];
    }
  } else { /* error */
    fprintf(stderr,"Bad function number %d - don't know what to do!\n",
            *funct);
    exit(1);
  }

  if(*funct==1) { /* return the multiplicity */
    *mult=multArray[num];
  }
}

int DihedralTable::getParams	(	const char *	typea,
		const char *	typeb,
		const char *	typec,
		const char *	typed,
		int	funct,
		Real *	c,
		int *	mult
	)		const

Definition at line 1227 of file GromacsTopFile.C.

References ResizeArray< T >::size().

                                                                   {
  int i,j;
  const char *comparea, *compareb;
  
  if(funct == 1 || funct == 3) { /* for these, we use the inner atoms */
    comparea = typeb;
    compareb = typec;
  } else { /* use the outer atoms */
    comparea = typea;
    compareb = typed;
  }

  for(i=0;i<cArray.size();i++) {
    if(typeaArray[i] == NULL || typebArray[i] == NULL)
      continue; /* no atom types specified */
    if(functArray[i] != funct)
      continue; /* wrong function type */

    if( (0==strcmp(comparea,typeaArray[i]) &&  /* A--B */
         0==strcmp(compareb,typebArray[i]))    /*  or  */
     || (0==strcmp(compareb,typeaArray[i]) &&
         0==strcmp(comparea,typebArray[i]))    /* B--A */
          ) {
      if(funct==1 || funct==2) { /* for these we only need two params */
        c[0]=cArray[i][0];
        c[1]=cArray[i][1];
        if(funct==1) {
          *mult = multArray[i];
        }
      } else if(funct==3) { /* for RB we need all 6 */
        for(j=0;j<6;j++) {
          c[j]=cArray[i][j];
        }
      }
      return i;
    }
  }
  return -1;
}

int DihedralTable::size ( ) const

inline

Definition at line 347 of file GromacsTopFile.h.

References ResizeArray< T >::size().

Referenced by GromacsTopFile::getNumDihedralParams().

{ return functArray.size(); }

---

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

• GromacsTopFile.h
• GromacsTopFile.C