9 #ifndef IMPATOM_CHARMM_STEREOCHEMISTRY_RESTRAINT_H
10 #define IMPATOM_CHARMM_STEREOCHEMISTRY_RESTRAINT_H
12 #include <IMP/atom/atom_config.h>
26 IMPATOM_BEGIN_NAMESPACE
41 Particles bonds_, angles_, dihedrals_, impropers_;
42 Particles full_bonds_, full_angles_, full_dihedrals_, full_impropers_;
Enforce CHARMM stereochemistry on the given Hierarchy.
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
A score on the deviation of an angle from ideality.
A Score on the distance between a the two particles in a bond.
virtual double unprotected_evaluate(DerivativeAccumulator *da) const
Return the unweighted score for the restraint.
Contains decorators for a bond.
Decorator for helping deal with a hierarchy of molecules.
A filter that excludes bonds, angles and dihedrals.
The standard decorator for manipulating molecular structures.
A score on the deviation of an improper angle from ideality.
A smart pointer to a ref-counted Object that is a class member.
A score on a dihedral angle.
Classes for handling CHARMM-style topology of segments.
A nullptr-initialized pointer to an IMP Object.
A filter that excludes bonds, angles and dihedrals.
Abstract base class for all restraints.
The topology of a complete CHARMM model.
Select a subset of a hierarchy.
virtual ModelObjectsTemp do_get_inputs() const =0
Class for adding derivatives from restraints to the model.
A restraint is a term in an IMP ScoringFunction.