BALL
1.5.0
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#include <BALL/MOLMEC/COMMON/forceFieldComponent.h>
Friends | |
class | ForceField |
Force field calculations | |
ForceField * | force_field_ |
double | energy_ |
virtual double | getEnergy () const |
virtual double | updateEnergy () |
virtual void | updateForces () |
virtual void | update () |
double | updateScore () |
Additional Inherited Members | |
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double | scaleScore (double score) const |
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bool | ligand_intra_molecular_ |
bool | gridable_ |
bool | atom_pairwise_ |
ScoringFunction * | scoring_function_ |
ScoringBaseFunction * | base_function_ |
double | score_ |
double | coefficient_ |
double | stddev_ |
double | mean_ |
bool | enabled_ |
String | type_name_ |
Generic force field component class.
Definition at line 34 of file forceFieldComponent.h.
BALL::ForceFieldComponent::ForceFieldComponent | ( | ) |
Default constructor.
BALL::ForceFieldComponent::ForceFieldComponent | ( | ForceField & | force_field | ) |
Constructor.
BALL::ForceFieldComponent::ForceFieldComponent | ( | const ForceFieldComponent & | force_field_component | ) |
Copy constructor. Creates a new instance of the given ForceFieldComponent. The created object will not be assigned to an existing force field.
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virtual |
Destructor.
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Returns the energy of the force field component
ForceField* BALL::ForceFieldComponent::getForceField | ( | ) | const |
Returns the parent force field. 0 is returned, if no force field is assigned.
String BALL::ForceFieldComponent::getName | ( | ) | const |
Returns the component's name
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inline |
Definition at line 100 of file forceFieldComponent.h.
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inline |
Definition at line 103 of file forceFieldComponent.h.
void BALL::ForceFieldComponent::setForceField | ( | ForceField & | force_field | ) |
Sets the force field.
void BALL::ForceFieldComponent::setName | ( | const String & | name | ) |
Sets the component's name.
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virtual |
Setup method.
Reimplemented from BALL::ScoringComponent.
Reimplemented in BALL::CharmmTorsion, BALL::CharmmNonBonded, BALL::MMFF94StretchBend, BALL::AmberTorsion, BALL::AmberNonBonded, BALL::MMFF94NonBonded, BALL::MMFF94Torsion, BALL::CharmmImproperTorsion, BALL::MMFF94OutOfPlaneBend, BALL::AmberBend, BALL::AmberStretch, BALL::CharmmBend, and BALL::CharmmStretch.
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virtual |
Regular update of the pair list and the like. Each component that contains updatable data structures (like nonbonded pair lists) should implement this method. It is called for each component of a force field each time ForceField::update is called. The default implementation does exactly nothing.
BALL::Exception::TooManyErrors |
Reimplemented in BALL::AmberNonBonded, BALL::PLP, and BALL::MMFF94NonBonded.
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virtual |
Returns the energy of the force field component. The current energy for this force field component is being calculated and returned in units of kJ/mol.
Reimplemented in BALL::CharmmTorsion, BALL::AmberNonBonded, BALL::CharmmNonBonded, BALL::AmberTorsion, BALL::MMFF94StretchBend, BALL::MMFF94Torsion, BALL::PLP, BALL::MMFF94NonBonded, BALL::CharmmImproperTorsion, BALL::MMFF94OutOfPlaneBend, BALL::BendComponent, and BALL::StretchComponent.
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Updates the atomic forces in the force field. The forces created by this ForceFieldComponent are calculated for each atom and updated in the corresponding array (forces) of the ForceField instance this component is assigned to.
Reimplemented in BALL::MMFF94StretchBend, BALL::CharmmTorsion, BALL::AmberNonBonded, BALL::CharmmNonBonded, BALL::AmberTorsion, BALL::MMFF94Torsion, BALL::PLP, BALL::MMFF94NonBonded, BALL::CharmmImproperTorsion, BALL::BendComponent, BALL::MMFF94OutOfPlaneBend, and BALL::StretchComponent.
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interface to ScoringComponent
Reimplemented from BALL::ScoringComponent.
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friend |
Definition at line 37 of file forceFieldComponent.h.
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protected |
Definition at line 156 of file forceFieldComponent.h.
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protected |
Definition at line 152 of file forceFieldComponent.h.