BALL::AmberFF Class Reference
[AMBER Force Field.]
#include <BALL/MOLMEC/AMBER/amber.h>
Classes | |
| struct | Default |
| struct | Option |
Public Member Functions | |
Constructors and Destructor | |
| AmberFF () | |
| AmberFF (System &system) | |
| AmberFF (System &system, const Options &options) | |
| AmberFF (const AmberFF &force_field) | |
| virtual | ~AmberFF () |
Assignment | |
| const AmberFF & | operator= (const AmberFF &force_field) |
| virtual void | clear () |
Setup Methods | |
| virtual bool | specificSetup () throw (Exception::TooManyErrors) |
Accessors specific to the AMBER force field | |
| double | getStretchEnergy () const |
| double | getBendEnergy () const |
| double | getTorsionEnergy () const |
| double | getNonbondedEnergy () const |
| double | getESEnergy () const |
| double | getVdWEnergy () const |
| bool | hasInitializedParameters () const |
| Size | getUpdateFrequency () const |
| virtual String | getResults () const |
| Get the current results in String form. | |
Protected Attributes | |
| String | filename_ |
| bool | parameters_initialized_ |
Detailed Description
AMBER force field class.
Definition at line 31 of file amber.h.
Constructor & Destructor Documentation
| BALL::AmberFF::AmberFF | ( | ) |
Default constructor.
| BALL::AmberFF::AmberFF | ( | System & | system | ) |
Constructor.
| BALL::AmberFF::AmberFF | ( | const AmberFF & | force_field | ) |
Copy constructor
| virtual BALL::AmberFF::~AmberFF | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| virtual void BALL::AmberFF::clear | ( | ) | [virtual] |
Clear method
Reimplemented from BALL::ForceField.
| double BALL::AmberFF::getBendEnergy | ( | ) | const |
Return the angle bend contribution to the total energy
| double BALL::AmberFF::getESEnergy | ( | ) | const |
Return the electrostatic contribution to the total energy.
| 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.
| virtual String BALL::AmberFF::getResults | ( | ) | const [virtual] |
Get the current results in String form.
Reimplemented from BALL::ForceField.
| double BALL::AmberFF::getStretchEnergy | ( | ) | const |
Return the bond stretch contribution to the total 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.
| double BALL::AmberFF::getVdWEnergy | ( | ) | const |
Return the Van der Waals and hydrogen bond contribution to the total energy.
| bool BALL::AmberFF::hasInitializedParameters | ( | ) | const |
Return true, if the parameters have already been initialized
| virtual bool BALL::AmberFF::specificSetup | ( | ) | throw (Exception::TooManyErrors) [virtual] |
Force field specific setup
Reimplemented from BALL::ForceField.
Member Data Documentation
String BALL::AmberFF::filename_ [protected] |
bool BALL::AmberFF::parameters_initialized_ [protected] |
