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A filter that excludes bonds, angles and dihedrals.
This is to be used with a core::ClosePairsScoreState to exclude all stereochemical interactions between the particles of an atomic system. Call set_bonds() to exclude bonds (1-2 particle interactions), set_angles() to exclude angles (1-3 interactions) and set_dihedrals() to exclude dihedrals (1-4 interactions).
Examples: charmm forcefield verbose
Inheritance diagram for IMP::atom::StereochemistryPairFilter:Public Member Functions | |
| void | set_angles (const Particles &angles) |
| void | set_bonds (const Particles &bonds) |
| void | set_dihedrals (const Particles &dihedrals) |
| Public Member Functions inherited from IMP::PairPredicate | |
| PairPredicate (std::string name="PairPredicate %1%") | |
| virtual ContainersTemp | get_input_containers (Particle *p) const =0 |
| virtual ParticlesTemp | get_input_particles (Particle *p) const =0 |
| virtual int | get_value (const ParticlePair &vt) const =0 |
| Compute the predicate. | |
| virtual Ints | get_value (const ParticlePairsTemp &o) const |
| virtual int | get_value_index (Model *m, const ParticleIndexPair &vt) const |
| Compute the predicate and the derivative if needed. | |
| virtual Ints | get_value_index (Model *m, const ParticleIndexPairs &o) const |
| Public Member Functions inherited from IMP::base::Object | |
| std::size_t | __hash__ () const |
| virtual std::string | get_type_name () const =0 |
| Return a string identifying the type of the object. | |
| 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. | |
| 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) |
Static Public Member Functions | |
| static StereochemistryPairFilter * | get_from (IMP::base::Object *o) |
Additional Inherited Members | |
| Public Types inherited from IMP::PairPredicate | |
| typedef ParticlePair | Argument |
| typedef ParticleIndexPair | IndexArgument |
