BALL::CharmmFF Class Reference
[CHARMM Force Field.]
#include <BALL/MOLMEC/CHARMM/charmm.h>
Classes | |
| struct | Default |
| struct | Option |
Public Member Functions | |
Constructors and Destructors | |
| CharmmFF () | |
| CharmmFF (System &system) | |
| CharmmFF (System &system, const Options &options) | |
| CharmmFF (const CharmmFF &force_field) | |
| virtual | ~CharmmFF () |
Assignment | |
| const CharmmFF & | operator= (const CharmmFF &force_field) |
| virtual void | clear () |
Setup Methods | |
| virtual bool | specificSetup () throw (Exception::TooManyErrors) |
Accessors specific to the CHARMM force field | |
| double | getStretchEnergy () const |
| double | getBendEnergy () const |
| double | getTorsionEnergy () const |
| double | getImproperTorsionEnergy () const |
| double | getProperTorsionEnergy () const |
| double | getNonbondedEnergy () const |
| double | getESEnergy () const |
| double | getVdWEnergy () const |
| double | getSolvationEnergy () const |
| bool | hasInitializedParameters () const |
| virtual String | getResults () const |
Get the current results in String form. | |
Protected Attributes | |
| String | filename_ |
| bool | parameters_initialized_ |
Detailed Description
CHARMM force field class.
Constructor & Destructor Documentation
| BALL::CharmmFF::CharmmFF | ( | ) |
Default constructor.
| BALL::CharmmFF::CharmmFF | ( | System & | system | ) |
Constructor.
| BALL::CharmmFF::CharmmFF | ( | const CharmmFF & | force_field | ) |
Copy constructor
| virtual BALL::CharmmFF::~CharmmFF | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| virtual void BALL::CharmmFF::clear | ( | ) | [virtual] |
Clear method
Reimplemented from BALL::ForceField.
| double BALL::CharmmFF::getBendEnergy | ( | ) | const |
Return the angle bend contribution to the total energy
| double BALL::CharmmFF::getESEnergy | ( | ) | const |
Return the electrostatic contribution to the total energy.
| double BALL::CharmmFF::getImproperTorsionEnergy | ( | ) | const |
Return the improper torsion contribution to the total energy.
| double BALL::CharmmFF::getNonbondedEnergy | ( | ) | const |
Return the nonbonded contribution to the total energy. This energy comprises Van der Waals energy, hydrogen bond energy, and elesctrostatic energy.
| double BALL::CharmmFF::getProperTorsionEnergy | ( | ) | const |
Return the proper torsion contribution to the total energy.
| virtual String BALL::CharmmFF::getResults | ( | ) | const [virtual] |
Get the current results in String form.
Reimplemented from BALL::ForceField.
| double BALL::CharmmFF::getSolvationEnergy | ( | ) | const |
Return the solvation contribution to the total energy.
| double BALL::CharmmFF::getStretchEnergy | ( | ) | const |
Return the bond stretch contribution to the total energy
| double BALL::CharmmFF::getTorsionEnergy | ( | ) | const |
Return the torsion contribution to the total energy. This energy comprises proper and improper torsions.
| double BALL::CharmmFF::getVdWEnergy | ( | ) | const |
Return the Van der Waals and hydrogen bond contribution to the total energy.
| bool BALL::CharmmFF::hasInitializedParameters | ( | ) | const |
Return true, if the parameters have already been initialized
| virtual bool BALL::CharmmFF::specificSetup | ( | ) | throw (Exception::TooManyErrors) [virtual] |
Force field specific setup
Reimplemented from BALL::ForceField.
Member Data Documentation
String BALL::CharmmFF::filename_ [protected] |
bool BALL::CharmmFF::parameters_initialized_ [protected] |