CompoundSystem Class Reference
#include <CompoundSystem.h>
Detailed Description
Derived class of MolecularMechanicsSystem that knows how to model molmodel Compounds.
- Todo:
- merge this class with MolecularMechanicsSystem
Public Member Functions | |
| CompoundSystem () | |
| default constructor | |
| ~CompoundSystem () | |
| destructor | |
| Compound::Index | adoptCompound (Compound &child, const Transform &compoundTransform=Transform()) |
| Install a new Compound into this system. | |
| void | modelCompounds () |
| Instantiate simbody MobilizedBodies representing the adopted Compounds. | |
| size_t | getNumCompounds () const |
| const Compound & | getCompound (Compound::Index i) const |
| Compound & | updCompound (Compound::Index i) |
Constructor & Destructor Documentation
| CompoundSystem | ( | ) | [inline] |
default constructor
| ~CompoundSystem | ( | ) | [inline] |
Member Function Documentation
| Compound::Index adoptCompound | ( | Compound & | child, | |
| const Transform & | compoundTransform = Transform() | |||
| ) | [inline] |
Install a new Compound into this system.
We take over ownership of the Compound's representation from the given handle, leaving that handle as a reference to our new Compound. It is an error if the given handle wasn't the owner of the Compound.
- Parameters:
-
child Compound to be incorporated compoundTransform location and orientation of the Compound
References c, PIMPLHandle::disown(), Compound::getTopLevelTransform(), IDABBDPRE::id, Compound::setCompoundSystem(), and Compound::setTopLevelTransform().
Referenced by integrate(), LigandDroplet::LigandDroplet(), main(), Protein::Protein(), and WaterDroplet::WaterDroplet().
| void modelCompounds | ( | ) |
Instantiate simbody MobilizedBodies representing the adopted Compounds.
Referenced by integrate(), and main().
| size_t getNumCompounds | ( | ) | const [inline] |
- Returns:
- number of top-level Compounds adopted by this CompoundSystem
Referenced by PeriodicVmdReporter::handleEvent(), PeriodicPdbWriter::handleEvent(), LigandDroplet::LigandDroplet(), main(), and WaterDroplet::WaterDroplet().
| const Compound& getCompound | ( | Compound::Index | i | ) | const [inline] |
- Returns:
- read-only reference to an adopted Compound
- Parameters:
-
i integer index of Compound
Referenced by PeriodicVmdReporter::handleEvent(), and PeriodicPdbWriter::handleEvent().
| Compound& updCompound | ( | Compound::Index | i | ) | [inline] |
- Returns:
- mutable reference to an adopted Compound
- Parameters:
-
i integer index of Compound
Referenced by LigandDroplet::LigandDroplet(), main(), and WaterDroplet::WaterDroplet().
The documentation for this class was generated from the following file:
