 |
Enforce CHARMM stereochemistry on the given Hierarchy.
It is assumed that the Hierarchy has already had CHARMM atom types assigned and conforms with the CHARMM topology information (for example, by calling CHARMMTopology::setup_hierarchy() first).
Examples: charmm forcefield
Inheritance diagram for IMP::atom::CHARMMStereochemistryRestraint:Public Member Functions | |
| CHARMMStereochemistryRestraint (Hierarchy h, CHARMMTopology *topology) | |
| StereochemistryPairFilter * | get_pair_filter () |
| Get a PairFilter that excludes all stereochemical pairs. | |
| Public Member Functions inherited from IMP::Restraint | |
| Restraint (Model *m, std::string name) | |
| Restraint * | create_current_decomposition () const |
| Decompose this restraint into constituent terms for the current conf. | |
| Restraint * | create_decomposition () const |
| Decompose this restraint into constituent terms. | |
| double | evaluate (bool calc_derivs) const |
| Return the score for this restraint for the current state of the model. | |
| double | evaluate_if_below (bool calc_derivatives, double max) const |
| See Model::evaluate_with_maximum() | |
| double | evaluate_if_good (bool calc_derivatives) const |
| See Model::evaluate_if_good() | |
| double | get_last_score () const |
| bool | get_was_good () const |
| virtual double | unprotected_evaluate (DerivativeAccumulator *) const =0 |
| virtual double | unprotected_evaluate_if_good (DerivativeAccumulator *da, double max) const |
| virtual double | unprotected_evaluate_if_below (DerivativeAccumulator *da, double max) const |
| virtual ContainersTemp | get_input_containers () const =0 |
| virtual ParticlesTemp | get_input_particles () const =0 |
| void | set_weight (Float weight) |
| Float | get_weight () const |
| double | get_maximum_score () const |
| void | set_maximum_score (double s) |
| Public Member Functions inherited from IMP::ModelObject | |
| ModelObject (Model *m, std::string name) | |
| ModelObjectsTemp | get_inputs () const |
| Model * | get_model () const |
| ModelObjectsTemp | get_outputs () 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 CHARMMStereochemistryRestraint * | get_from (IMP::base::Object *o) |
Additional Inherited Members | |
| Protected Member Functions inherited from IMP::Restraint | |
| virtual Restraints | do_create_current_decomposition () const |
| virtual Restraints | do_create_decomposition () const |
| Protected Member Functions inherited from IMP::ModelObject | |
| virtual ModelObjectsTemp | do_get_inputs () const =0 |
| virtual ModelObjectsTemp | do_get_outputs () const =0 |
| virtual void | do_update_dependencies (const DependencyGraph &, const DependencyGraphVertexIndex &) |
| void | update_dependencies (const DependencyGraph &dg, const DependencyGraphVertexIndex &index) |
| Protected Member Functions inherited from IMP::base::Object | |
| Object (std::string name) | |
| StereochemistryPairFilter* IMP::atom::CHARMMStereochemistryRestraint::get_pair_filter | ( | ) |
Get a PairFilter that excludes all stereochemical pairs.
