BALL
1.4.79
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#include <BALL/SCORING/COMPONENTS/solvation.h>
Protected Attributes | |
std::map< String, double > | solvation_parameters |
std::map< String, double > | solvation_volumes |
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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_ |
Additional Inherited Members | |
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double | scaleScore (double score) const |
Definition at line 33 of file SCORING/COMPONENTS/solvation.h.
BALL::Solvation::Solvation | ( | ScoringFunction & | sf | ) |
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virtual |
Reimplemented in BALL::FragmentationalSolvation.
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virtual |
Calculate the score for this component (for all interactions that have been set by the last call of update()) and return the score.
The coefficient assigned by the user to this component should be taken into account for the calculation, so that the weighted score is returned.
Reimplemented from BALL::ScoringComponent.
Reimplemented in BALL::FragmentationalSolvation.
Definition at line 46 of file SCORING/COMPONENTS/solvation.h.
Definition at line 47 of file SCORING/COMPONENTS/solvation.h.