#include <GromacsTopFile.h>

Public Member Functions
int	size () const

int	getIndex (Real th0, Real kth, int funct)

void	addType (const char typea, const char typeb, const char *typec, Real th0, Real kth, int funct)

void	getParams (int num, Real th0, Real kth, int *funct) const

int	getParams (const char typea, const char typeb, const char typec, int funct, Real th0, Real *kth) const

Detailed Description

Definition at line 278 of file GromacsTopFile.h.

Member Function Documentation

◆ addType()

void AngleTable::addType	(	const char *	typea,
		const char *	typeb,
		const char *	typec,
		Real	th0,
		Real	kth,
		int	funct
	)

Definition at line 1154 of file GromacsTopFile.C.

References ResizeArray< Elem >::add().

Referenced by GromacsTopFile::GromacsTopFile().

                                                                       {
   typeaArray.add(strdup(typea));
   typebArray.add(strdup(typeb));
   typecArray.add(strdup(typec));
   th0Array.add(th0);
   kthArray.add(kth);
   functArray.add(funct);
 }

◆ getIndex()

int AngleTable::getIndex	(	Real	th0,
		Real	kth,
		int	funct
	)

Definition at line 1016 of file GromacsTopFile.C.

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

Referenced by GromacsTopFile::GromacsTopFile().

                                                         {
   /* check to see if it is in the table already */
   int i;
   for(i=0;i<th0Array.size();i++) {
     if(fabs(th0-th0Array[i])<0.00001 &&
        fabs(kth-kthArray[i])<0.00001 &&
        funct == functArray[i]) {
       return i;
     }
   }
   
   /* nope, it wasn't in the table add a new element! */
   th0Array.add(th0);
   kthArray.add(kth);
   functArray.add(funct);
   typeaArray.add(NULL);
   typebArray.add(NULL);
   typecArray.add(NULL);
   return th0Array.size()-1;
 }

◆ getParams() [1/2]

void AngleTable::getParams	(	int	num,
		Real *	th0,
		Real *	kth,
		int *	funct
	)		const

Definition at line 1118 of file GromacsTopFile.C.

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

         {
   *th0=th0Array[num];
   *kth=kthArray[num];
   *funct=functArray[num];
 }

◆ getParams() [2/2]

int AngleTable::getParams	(	const char *	typea,
		const char *	typeb,
		const char *	typec,
		int	funct,
		Real *	th0,
		Real *	kth
	)		const

Definition at line 1204 of file GromacsTopFile.C.

References ResizeArray< Elem >::size().

                                                  {
   int i;
   for(i=0;i<th0Array.size();i++) {
     if(typeaArray[i] == NULL || typebArray[i] == NULL
        || typecArray[i] == NULL) continue;
     if( (0==strcmp(typea,typeaArray[i]) &&  /* A--B--C */
          0==strcmp(typeb,typebArray[i]) &&
          0==strcmp(typec,typecArray[i]))    /* or */
      || (0==strcmp(typec,typeaArray[i]) &&
          0==strcmp(typeb,typebArray[i]) &&  /* C--B--A */
          0==strcmp(typea,typecArray[i]))
      && funct==functArray[i]) {
       *th0 = th0Array[i];
       *kth = kthArray[i];
       return i;
     }
   }
   return -1;
 }