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