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VDWTable Class Reference

#include <GromacsTopFile.h>

List of all members.

Public Member Functions

void addType (const char *typea, const char *typeb, Real c6, Real c12)
void add14Type (const char *typea, const char *typeb, Real c6pair, Real c12pair)
int getParams (const char *typea, const char *typeb, Real *c6, Real *c12, Real *c6pair, Real *c12pair) const

Member Function Documentation

void VDWTable::add14Type (  const char *  typea,
const char *  typeb,
Real  c6pair,
Real  c12pair
) 
 

Definition at line 1188 of file GromacsTopFile.C.

References ResizeArray< Elem >::add().

01189                                           {
01190   int i;
01191 
01192   /* check to see if the pair is already in the table */
01193   i = getIndex(typea,typeb);
01194   if(i != -1) {  /* it was in the table */
01195     c6PairArray[i] = c6pair;
01196     c12PairArray[i] = c12pair;
01197   }
01198   else { /* it wasn't in the table - add it! */
01199     typeAArray.add(strdup(typea));
01200     typeBArray.add(strdup(typeb));
01201     c6PairArray.add(c6pair);
01202     c12PairArray.add(c12pair);
01203     c6Array.add(0);
01204     c12Array.add(0);
01205   }
01206 }

void VDWTable::addType (  const char *  typea,
const char *  typeb,
Real  c6,
Real  c12
) 
 

Definition at line 1168 of file GromacsTopFile.C.

References ResizeArray< Elem >::add().

Referenced by GromacsTopFile::GromacsTopFile().

01169                                  {
01170   int i;
01171 
01172   /* check to see if the pair is already in the table */
01173   i = getIndex(typea,typeb);
01174   if(i != -1) {  /* it was in the table */
01175     c6Array[i] = c6;
01176     c12Array[i] = c12;
01177   }
01178   else { /* it wasn't in the table - add it! */
01179     typeAArray.add(strdup(typea));
01180     typeBArray.add(strdup(typeb));
01181     c6Array.add(c6);
01182     c12Array.add(c12);
01183     c6PairArray.add(0);
01184     c12PairArray.add(0);
01185   }
01186 }

int VDWTable::getParams (  const char *  typea,
const char *  typeb,
Real *  c6,
Real *  c12,
Real *  c6pair,
Real *  c12pair
)  const
 

Definition at line 1211 of file GromacsTopFile.C.

Referenced by GromacsTopFile::getVDWParams().

01212                                                                       {
01213   int i;
01214   /* check to see if the pair is already in the table */
01215   i = getIndex(typea,typeb);
01216   if(i != -1) {  /* it was in the table - return the parameters  */
01217     *c6 = c6Array[i];
01218     *c12 = c12Array[i];
01219     *c6pair = c6PairArray[i];
01220     *c12pair = c12PairArray[i];
01221   }
01222   return i;
01223 }

The documentation for this class was generated from the following files:
Generated on Thu Jul 24 04:07:45 2008 for NAMD by  doxygen 1.3.9.1