IMP
2.2.0
The Integrative Modeling Platform
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Score the dihedral angle. More...
#include <IMP/atom/DihedralSingletonScore.h>
Public Member Functions | |
virtual kernel::ModelObjectsTemp | do_get_inputs (kernel::Model *m, const kernel::ParticleIndexes &pis) const |
double | evaluate_if_good_indexes (kernel::Model *m, const kernel::ParticleIndexes &p, DerivativeAccumulator *da, double max, unsigned int lower_bound, unsigned int upper_bound) const |
virtual double | evaluate_index (kernel::Model *m, kernel::ParticleIndex p, DerivativeAccumulator *da) const |
Compute the score and the derivative if needed. | |
double | evaluate_indexes (kernel::Model *m, const kernel::ParticleIndexes &p, DerivativeAccumulator *da, unsigned int lower_bound, unsigned int upper_bound) const |
virtual std::string | get_type_name () const |
virtual ::IMP::base::VersionInfo | get_version_info () const |
Get information about the module and version of the object. | |
Public Member Functions inherited from IMP::kernel::SingletonScore | |
SingletonScore (std::string name="SingletonScore %1%") | |
Restraints | create_current_decomposition (kernel::Model *m, kernel::ParticleIndex vt) const |
virtual double | evaluate (kernel::Particle *vt, DerivativeAccumulator *da) const |
Compute the score and the derivative if needed. More... | |
virtual double | evaluate_if_good_index (kernel::Model *m, kernel::ParticleIndex vt, DerivativeAccumulator *da, double max) const |
Compute the score and the derivative if needed. | |
Public Member Functions inherited from IMP::kernel::ParticleInputs | |
virtual ContainersTemp | get_input_containers (Particle *p) const |
virtual ParticlesTemp | get_input_particles (Particle *p) const |
ModelObjectsTemp | get_inputs (kernel::Model *m, const ParticleIndexes &pis) const |
Public Member Functions inherited from IMP::base::Object | |
virtual void | clear_caches () |
virtual void | do_destroy () |
CheckLevel | get_check_level () const |
LogLevel | get_log_level () const |
void | set_check_level (CheckLevel l) |
void | set_log_level (LogLevel l) |
Set the logging level used in this object. More... | |
void | set_was_used (bool tf) const |
void | show (std::ostream &out=std::cout) const |
const std::string & | get_name () const |
void | set_name (std::string name) |
Additional Inherited Members | |
Public Types inherited from IMP::kernel::SingletonScore | |
typedef kernel::Particle * | Argument |
typedef kernel::ParticleIndex | IndexArgument |
typedef SingletonModifier | Modifier |
typedef kernel::Particle * | PassArgument |
typedef kernel::ParticleIndex | PassIndexArgument |
Protected Member Functions inherited from IMP::kernel::SingletonScore | |
virtual Restraints | do_create_current_decomposition (kernel::Model *m, kernel::ParticleIndex vt) const |
Protected Member Functions inherited from IMP::base::Object | |
Object (std::string name) | |
Construct an object with the given name. More... | |
This scores the dihedral using information stored in its Dihedral decorator. The form of the score is
\[ \frac{1}{2} s|s| (1.0 + \cos(\chi m - \chi_i)) \]
where \(s\) is the stiffness, \(m\) the multiplicity, \(\chi_i\) the ideal value of the dihedral, and \(\chi\) the actual value.
Definition at line 30 of file DihedralSingletonScore.h.
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virtual |
Overload this method to specify the inputs.
Reimplemented from IMP::kernel::ParticleInputs.
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virtual |
Implementations for these are provided by the IMP_SINGLETON_SCORE() macro.
Reimplemented from IMP::kernel::SingletonScore.
Definition at line 37 of file DihedralSingletonScore.h.
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virtual |
Implementations for these are provided by the IMP_SINGLETON_SCORE() macro.
Reimplemented from IMP::kernel::SingletonScore.
Definition at line 37 of file DihedralSingletonScore.h.