IMP
2.0.1
The Integrative Modeling Platform
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Base class for all CHARMM residue-based topology.
#include <IMP/atom/charmm_topology.h>
Public Member Functions | |
void | add_angle (const CHARMMAngle &bond) |
void | add_atom (const CHARMMAtomTopology &atom) |
void | add_bond (const CHARMMBond &bond) |
void | add_dihedral (const CHARMMDihedral &bond) |
void | add_improper (const CHARMMDihedral &bond) |
void | add_internal_coordinate (const CHARMMInternalCoordinate &ic) |
virtual void | do_show (std::ostream &out) const |
const CHARMMAngle & | get_angle (unsigned int index) const |
const CHARMMAtomTopology & | get_atom (unsigned int i) const |
const CHARMMAtomTopology & | get_atom (AtomType type) const |
const CHARMMAtomTopology & | get_atom (std::string name) const |
const CHARMMBond & | get_bond (unsigned int index) const |
const CHARMMDihedral & | get_dihedral (unsigned int index) const |
const CHARMMDihedral & | get_improper (unsigned int index) const |
const CHARMMInternalCoordinate & | get_internal_coordinate (unsigned int index) const |
unsigned int | get_number_of_angles () const |
unsigned int | get_number_of_atoms () const |
unsigned int | get_number_of_bonds () const |
unsigned int | get_number_of_dihedrals () const |
unsigned int | get_number_of_impropers () const |
unsigned int | get_number_of_internal_coordinates () const |
std::string | get_type () 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) |
Protected Member Functions | |
CHARMMResidueTopologyBase (std::string type) | |
Protected Member Functions inherited from IMP::base::Object | |
Object (std::string name) | |
Construct an object with the given name. More... | |
Protected Attributes | |
CHARMMAngles | angles_ |
base::Vector< CHARMMAtomTopology > | atoms_ |
CHARMMBonds | bonds_ |
CHARMMDihedrals | dihedrals_ |
CHARMMDihedrals | impropers_ |
CHARMMInternalCoordinates | internal_coordinates_ |
Related Functions | |
(Note that these are not member functions.) | |
typedef IMP::base::Vector < IMP::base::WeakPointer < CHARMMResidueTopologyBase > > | CHARMMResidueTopologyBasesTemp |
Related Functions inherited from IMP::base::Object | |
typedef IMP::base::Vector < IMP::base::WeakPointer < Object > > | ObjectsTemp |
Definition at line 234 of file charmm_topology.h.
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related |
Pass a set of objects.
Definition at line 326 of file charmm_topology.h.