Lennard-Jones score between a pair of particles. More...
#include <IMP/atom/LennardJonesPairScore.h>
Inheritance diagram for IMP::atom::LennardJonesPairScore:Public Member Functions | |
| LennardJonesPairScore (SmoothingFunction *f) | |
| virtual void | do_show (std::ostream &out) const |
| double | get_attractive_weight () const |
| double | get_repulsive_weight () const |
| void | set_attractive_weight (double attractive_weight) |
| void | set_repulsive_weight (double repulsive_weight) |
| Public Member Functions inherited from IMP::kernel::PairScore | |
| PairScore (std::string name="PairScore %1%") | |
| Restraints | create_current_decomposition (Model *m, const ParticleIndexPair &vt) const |
| virtual double | evaluate (const ParticlePair &vt, DerivativeAccumulator *da) const |
| Compute the score and the derivative if needed. | |
| virtual double | evaluate_if_good_index (Model *m, const ParticleIndexPair &vt, DerivativeAccumulator *da, double max) const |
| Compute the score and the derivative if needed. | |
| virtual double | evaluate_if_good_indexes (Model *m, const ParticleIndexPairs &o, DerivativeAccumulator *da, double max, unsigned int lower_bound, unsigned int upper_bound) const |
| virtual double | evaluate_index (Model *m, const ParticleIndexPair &vt, DerivativeAccumulator *da) const |
| Compute the score and the derivative if needed. | |
| virtual double | evaluate_indexes (Model *m, const ParticleIndexPairs &o, DerivativeAccumulator *da, unsigned int lower_bound, unsigned int upper_bound) const |
| ContainersTemp | get_input_containers (Particle *p) const |
| ParticlesTemp | get_input_particles (Particle *p) const |
| ModelObjectsTemp | get_inputs (Model *m, const ParticleIndexes &pis) const |
| Public Member Functions inherited from IMP::base::Object | |
| virtual void | clear_caches () |
| virtual IMP::base::VersionInfo | get_version_info () const =0 |
| Get information about the module and version of the object. | |
| 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) |
Related Functions | |
(Note that these are not member functions.) | |
| typedef IMP::base::Vector < IMP::base::WeakPointer < LennardJonesPairScore > > | LennardJonesPairScoresTemp |
| Related Functions inherited from IMP::kernel::PairScore | |
| typedef IMP::base::Vector < IMP::base::WeakPointer < PairScore > > | PairScoresTemp |
| Related Functions inherited from IMP::base::Object | |
| typedef IMP::base::Vector < IMP::base::WeakPointer < Object > > | ObjectsTemp |
Additional Inherited Members | |
| Public Types inherited from IMP::kernel::PairScore | |
| typedef ParticlePair | Argument |
| typedef ParticleIndexPair | IndexArgument |
| typedef PairModifier | Modifier |
| typedef const ParticlePair & | PassArgument |
| typedef const ParticleIndexPair & | PassIndexArgument |
| Protected Member Functions inherited from IMP::kernel::PairScore | |
| virtual Restraints | do_create_current_decomposition (Model *m, const ParticleIndexPair &vt) const |
| virtual ModelObjectsTemp | do_get_inputs (Model *m, const ParticleIndexes &pis) const =0 |
Detailed Description
The two particles in the pair must be LennardJones particles. The form of the potential is
\[ -\epsilon \left[ w_{rep} \left(\frac{r_{min}}{r}\right)^{12} - 2 w_{att} \left(\frac{r_{min}}{r}\right)^{6}\right] \]
where \(\epsilon\) is the depth of the well between the two particles, \(r_{min}\) the sum of the particles' radii, \(r\) the interparticle distance, and \(w_{rep}\) and \(w_{att}\) the weights on the repulsive and attractive parts of the potential respectively; both weights are 1.0 by default.
The well depth is the geometric mean of the individual particles' well depths (as extracted by LennardJones::get_well_depth).
Note that because this score uses radii and well depths set in the particles themselves, the strength of the interaction cannot be changed for a particular pair of atoms (as is done in the CHARMM forcefield with the rarely-used NBFIX directive, for example). If the well depth or radius of a single particle is modifed, that will affect its interaction with all particles.
Definition at line 41 of file LennardJonesPairScore.h.
Friends And Related Function Documentation
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related |
Pass a set of objects.
Definition at line 81 of file LennardJonesPairScore.h.
The documentation for this class was generated from the following file: