Difference between revisions of "ToDo"
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* '''[[MSL_Objects:EnergySet|EnergySet]]''': implement: 1) copy constructor; 2) void deleteInteractionsWithAtom(Atom & _a); 3) void deleteInteractionsWithAtoms(AtomPointerVector & _atomVec); | * '''[[MSL_Objects:EnergySet|EnergySet]]''': implement: 1) copy constructor; 2) void deleteInteractionsWithAtom(Atom & _a); 3) void deleteInteractionsWithAtoms(AtomPointerVector & _atomVec); | ||
* '''[[MSL_Objects:CharmmSystemBuilder|CharmmSystemBuilder]]''': implement removeIdentity and mutate functions | * '''[[MSL_Objects:CharmmSystemBuilder|CharmmSystemBuilder]]''': implement removeIdentity and mutate functions | ||
| + | * Create PDBToplogy object for adding residues to positions | ||
Revision as of 19:05, 6 April 2010
- CharmmParameterReader: Add support for wild cards in CHARMM parameter file (used in param 19, not used in 22). Documentation at http://www.charmm.org/html/documentation/c32b2/miscom.html
- EnergySet: implement: 1) copy constructor; 2) void deleteInteractionsWithAtom(Atom & _a); 3) void deleteInteractionsWithAtoms(AtomPointerVector & _atomVec);
- CharmmSystemBuilder: implement removeIdentity and mutate functions
- Create PDBToplogy object for adding residues to positions
