Difference between revisions of "ToDo"
From MSL-Libraries
Jump to navigationJump to search| (5 intermediate revisions by 2 users not shown) | |||
| Line 1: | Line 1: | ||
* '''[[MSL_Objects:CharmmParameterReader|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 | * '''[[MSL_Objects:CharmmParameterReader|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 | ||
| + | * '''[[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 | ||
| + | * Create PDBToplogy object for adding residues to positions | ||
| + | * '''[[MSL_Objects:System|System]]''': copy bonds in copy costructor | ||
| + | * '''[[MSL_Objects:PDBWriter|PDBWriter]]''': proper support for MODELs and alt coordinates | ||
| + | * '''[[MSL_Objects:Position|Position]]''': add support for saveAltCoor to include the current identity/conformer | ||
Latest revision as of 19:42, 7 March 2014
- 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
- System: copy bonds in copy costructor
- PDBWriter: proper support for MODELs and alt coordinates
- Position: add support for saveAltCoor to include the current identity/conformer
