NAMD
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#include <GromacsTopFile.h>
Public Member Functions | |
GenericMol (const char *theName) | |
int | getNumAtoms () const |
int | getNumBonds () const |
int | getNumAngles () const |
int | getNumDihedrals () const |
int | getNumRes () const |
void | addAtom (const char *theType, int theTypeNum, int theResNum, const char *theResType, const char *theAtomName, Real theCharge, Real theMass) |
void | addBond (int atomi, int atomj, int type) |
void | addAngle (int atomi, int atomj, int atomk, int type) |
void | addDihedral (int atomi, int atomj, int atomk, int atoml, int type) |
const char * | getName () const |
const GenericAtom * | getAtom (int n) const |
const GenericBond * | getBond (int n) const |
const GenericAngle * | getAngle (int n) const |
const GenericDihedral * | getDihedral (int n) const |
Definition at line 115 of file GromacsTopFile.h.
GenericMol::GenericMol | ( | const char * | theName | ) |
Definition at line 916 of file GromacsTopFile.C.
void GenericMol::addAngle | ( | int | atomi, |
int | atomj, | ||
int | atomk, | ||
int | type | ||
) |
Definition at line 895 of file GromacsTopFile.C.
References ResizeArray< Elem >::add().
void GenericMol::addAtom | ( | const char * | theType, |
int | theTypeNum, | ||
int | theResNum, | ||
const char * | theResType, | ||
const char * | theAtomName, | ||
Real | theCharge, | ||
Real | theMass | ||
) |
Definition at line 907 of file GromacsTopFile.C.
References ResizeArray< Elem >::add().
void GenericMol::addBond | ( | int | atomi, |
int | atomj, | ||
int | type | ||
) |
Definition at line 890 of file GromacsTopFile.C.
References ResizeArray< Elem >::add().
void GenericMol::addDihedral | ( | int | atomi, |
int | atomj, | ||
int | atomk, | ||
int | atoml, | ||
int | type | ||
) |
Definition at line 900 of file GromacsTopFile.C.
References ResizeArray< Elem >::add().
const GenericAngle * GenericMol::getAngle | ( | int | n | ) | const |
const GenericAtom * GenericMol::getAtom | ( | int | n | ) | const |
const GenericBond * GenericMol::getBond | ( | int | n | ) | const |
const GenericDihedral * GenericMol::getDihedral | ( | int | n | ) | const |
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Definition at line 158 of file GromacsTopFile.h.
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Definition at line 142 of file GromacsTopFile.h.
References ResizeArray< Elem >::size().
Referenced by MolInst::getNumAngles().
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Definition at line 140 of file GromacsTopFile.h.
References ResizeArray< Elem >::size().
Referenced by MolInst::getNumAtoms().
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Definition at line 141 of file GromacsTopFile.h.
References ResizeArray< Elem >::size().
Referenced by MolInst::getNumBonds().
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Definition at line 143 of file GromacsTopFile.h.
References ResizeArray< Elem >::size().
Referenced by MolInst::getNumDihedrals().
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Definition at line 144 of file GromacsTopFile.h.
References ResizeArray< Elem >::size().
Referenced by MolInst::getNumRes().