CmsStructure represents a complete description of Desmond model
system, which includes one full ct and several component cts.
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__init__(self,
full_ct,
comp_ffsts,
manage_handle=True,
error_handler=None,
matched_virtuals=set())
Create a CmsStructure from full_ct and a list of component
FFStructure instances ('comp_ffsts'). |
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writeCms(self,
filename,
frame=None)
Write out a cms file for a particular frame. |
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__copy__(self)
Allows the structure to be copied by copy.copy. |
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Inherited from structure.Structure:
__eq__,
__getstate__,
__int__,
__ne__,
__repr__,
__setstate__,
addAtom,
addAtoms,
addBond,
addBonds,
adjust,
append,
applyStyle,
areBound,
closeBlockIfNecessary,
copy,
deleteAtoms,
deleteBond,
extend,
extract,
findResidue,
find_rings,
getBond,
getChainAtoms,
getMoleculeAtoms,
getMovingAtoms,
getResidueAtoms,
getXYZ,
inRing,
isEquivalent,
measure,
merge,
putToM2ioFile,
retype,
setXYZ,
update,
write,
writeToString
Inherited from structure.Structure (private):
_createAtomContainer,
_createBondContainer,
_createProxy,
_createStructureChainIterator,
_createStructureMoleculeIterator,
_createStructureRingIterator,
_getAtomTotal,
_getFormalCharge,
_getManageHandle,
_getManualUpdate,
_getMolTotal,
_getStructureProperty,
_getStructureResidueIterator,
_getTitle,
_getTotalWeight,
_setManageHandle,
_setManualUpdate,
_setStructureProperty,
_setTitle
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