IMP Reference Guide
2.14.0
The Integrative Modeling Platform
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Score for a slab with a toroidal pore. More...
#include <IMP/npctransport/SlabWithToroidalPorePairScore.h>
Score for a slab with a toroidal pore.
Definition at line 25 of file SlabWithToroidalPorePairScore.h.
Public Member Functions | |
SlabWithToroidalPorePairScore (double k) | |
virtual ModelObjectsTemp | do_get_inputs (Model *m, const ParticleIndexes &pis) const |
Overload this method to specify the inputs. More... | |
double | evaluate_if_good_indexes (Model *m, const ParticleIndexPairs &p, DerivativeAccumulator *da, double max, unsigned int lower_bound, unsigned int upper_bound) const |
virtual double | evaluate_index (Model *m, ParticleIndexPair const &pip, DerivativeAccumulator *da) const |
virtual double | evaluate_indexes (Model *m, const ParticleIndexPairs &pips, DerivativeAccumulator *da, unsigned int lower_bound, unsigned int upper_bound) const |
virtual std::string | get_type_name () const |
virtual ::IMP::VersionInfo | get_version_info () const |
Get information about the module and version of the object. More... | |
Public Member Functions inherited from IMP::PairScore | |
PairScore (std::string name="PairScore %1%") | |
Restraints | create_current_decomposition (Model *m, const ParticleIndexPair &vt) const |
virtual double | evaluate_if_good_index (Model *m, const ParticleIndexPair &vt, DerivativeAccumulator *da, double max) const |
Compute the score and the derivative if needed, only if "good". More... | |
Public Member Functions inherited from IMP::ParticleInputs | |
ModelObjectsTemp | get_inputs (Model *m, const ParticleIndexes &pis) const |
Get the ModelObjects read when the given list of particles is used. More... | |
Public Member Functions inherited from IMP::Object | |
virtual void | clear_caches () |
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::PairScore | |
typedef ParticlePair | Argument |
typedef ParticleIndexPair | IndexArgument |
typedef PairModifier | Modifier |
typedef const ParticlePair & | PassArgument |
typedef const ParticleIndexPair & | PassIndexArgument |
Protected Member Functions inherited from IMP::PairScore | |
virtual Restraints | do_create_current_decomposition (Model *m, const ParticleIndexPair &vt) const |
Override this to return your own decomposition. More... | |
Protected Member Functions inherited from IMP::Object | |
Object (std::string name) | |
Construct an object with the given name. More... | |
virtual void | do_destroy () |
IMP::npctransport::SlabWithToroidalPorePairScore::SlabWithToroidalPorePairScore | ( | double | k | ) |
Constructs a horizontal slab with a toroidal pore, centered at the z=0 plane Constructs a score over a horizontal slab with a ring toroidal pore
k | the slab repulsive force constant in kcal/mol/A |
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Overload this method to specify the inputs.
Implements IMP::ParticleInputs.
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Evaluate score for particles pis[lower_bound..upper_bound] in model m. If da is not null, use it to accumulate derivatives in model.
Abort early and return maximal double value if score is larger than max (note this assumes all score components are non-negative, which is true for slab score)
Reimplemented from IMP::PairScore.
Definition at line 82 of file SlabWithToroidalPorePairScore.h.
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evaluate score for particle pi in model m. If da is not null, use it to accumulate derivatives in model.
Implements IMP::PairScore.
Definition at line 163 of file SlabWithToroidalPorePairScore.h.
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evaluate score for particles pis[lower_bound..upper_bound] in model m. If da is not null, use it to accumulate derivatives in model.
Reimplemented from IMP::PairScore.
Definition at line 194 of file SlabWithToroidalPorePairScore.h.
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Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 97 of file SlabWithToroidalPorePairScore.h.