BALL::AmberFF Class Reference
[AMBER Force
Field.]
AMBER force field
class. More...
#include <amber.h>
Inheritance diagram for BALL::AmberFF:
[legend]
Classes |
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| struct | Default |
| Default values for
AMBER options. More... |
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| struct | Option |
| Option names. More... |
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Public Member Functions |
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Constructors and Destructor
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| AmberFF () | |
| Default
constructor. |
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| AmberFF (System &system) | |
| Constructor. |
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| AmberFF (System &system, const Options &options) | |
| Constructor. |
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| AmberFF (const AmberFF &force_field) | |
| Copy constructor. |
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| virtual | ~AmberFF () |
| Destructor. |
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Assignment
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| const AmberFF & | operator= (const AmberFF &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 AMBER 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 | 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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| bool | hasInitializedParameters () const |
| Return true, if the parameters have
already been initialized. |
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| Size | getUpdateFrequency () const |
| Return the recommended number of
iterations between updates. |
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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
AMBER force field class.Member Function Documentation
| double BALL::AmberFF::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::AmberFF::getTorsionEnergy | ( | ) | const |
Return the torsion contribution to the total energy.
This energy comprises proper and improper torsions.
| Size BALL::AmberFF::getUpdateFrequency | ( | ) | const [virtual] |
Return the recommended number of iterations between updates.
This method return 20 as a default value.
Reimplemented from BALL::ForceField.
