#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 334 of file GromacsTopFile.h.

Member Function Documentation

◆ addType()

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< Elem >::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);
 }

◆ getIndex()

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

Definition at line 1041 of file GromacsTopFile.C.

References addType(), and ResizeArray< Elem >::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;
 }

◆ getParams() [1/2]

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];
   }
 }

◆ getParams() [2/2]

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< Elem >::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;
 }