#include <BALL/MOLMEC/MMFF94/MMFF94.h>
List of all members.
Detailed Description
MMFF94 force field class.
Constructor & Destructor Documentation
| BALL::MMFF94::MMFF94 |
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System & |
system |
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| BALL::MMFF94::MMFF94 |
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System & |
system, |
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const Options & |
options | |
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| BALL::MMFF94::MMFF94 |
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const MMFF94 & |
force_field |
) |
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| virtual BALL::MMFF94::~MMFF94 |
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[virtual] |
Member Function Documentation
| bool BALL::MMFF94::areInOneAromaticRing |
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const vector< Atom * > & |
v, |
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Size |
ring_size = 0 | |
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| | const |
| bool BALL::MMFF94::areInOneRing |
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vector< Atom * > |
v, |
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Size |
ring_size = 0 | |
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| | const |
| void BALL::MMFF94::assignBondTypes_ |
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[protected] |
| bool BALL::MMFF94::assignMMFF94BondType |
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Bond & |
bond |
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const |
| bool BALL::MMFF94::checkAtomType |
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Atom & |
atom |
) |
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Check wheter the atoms type is valid. If not, add it to unassigned atoms.
| virtual void BALL::MMFF94::clear |
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[virtual] |
| void BALL::MMFF94::collectBonds_ |
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[protected] |
| void BALL::MMFF94::collectRings_ |
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[protected] |
| const vector<HashSet<Atom*> >& BALL::MMFF94::getAromaticRings |
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const [inline] |
| const vector<MMFF94AtomType>& BALL::MMFF94::getAtomTypes |
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const [inline] |
| double BALL::MMFF94::getBendEnergy |
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const |
Return the angle bend contribution to the total energy
| const vector<Bond*> BALL::MMFF94::getBonds |
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const [inline] |
| double BALL::MMFF94::getESEnergy |
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const |
Return the electrostatic contribution to the total energy.
| double BALL::MMFF94::getNonbondedEnergy |
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const |
Return the nonbonded contribution to the total energy. This energy comprises Van der Waals energy, hydrogen bond energy, and elesctrostatic energy.
| double BALL::MMFF94::getPlaneEnergy |
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const |
| virtual String BALL::MMFF94::getResults |
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const [virtual] |
| const vector<HashSet<Atom*> >& BALL::MMFF94::getRings |
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const [inline] |
| double BALL::MMFF94::getStretchBendEnergy |
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const |
| double BALL::MMFF94::getStretchEnergy |
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const |
Return the bond stretch contribution to the total energy
| double BALL::MMFF94::getTorsionEnergy |
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const |
Return the torsion contribution to the total energy. This energy comprises proper and improper torsions.
| Size BALL::MMFF94::getUpdateFrequency |
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const [virtual] |
Return the recommended number of iterations between updates. This method return 20 as a default value.
Reimplemented from BALL::ForceField.
| double BALL::MMFF94::getVdWEnergy |
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const |
Return the Van der Waals and hydrogen bond contribution to the total energy.
| bool BALL::MMFF94::hasInitializedParameters |
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const |
Return true, if the parameters have already been initialized
| void BALL::MMFF94::insertComponents_ |
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[protected] |
| bool BALL::MMFF94::isInOneAromaticRing |
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const Bond & |
bond |
) |
const |
| const MMFF94& BALL::MMFF94::operator= |
( |
const MMFF94 & |
force_field |
) |
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| void BALL::MMFF94::transformAromaticBonds_ |
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[protected] |
Member Data Documentation
