Get coordset: Difference between revisions
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== Arguments == | == Arguments == | ||
* ''' | * '''name''' = str: object name | ||
* '''state''' = int: state index {default: 1} | * '''state''' = int: state index {default: 1} | ||
* '''copy''' = 0/1: {default: 1} '''Warning: only use copy=0 if you know what you're doing.''' copy=0 will return a numpy array which is a wrapper of the internal coordinate set memory and provides read-write access. If the internal memory gets freed or reallocated, this wrapper will become invalid. | * '''copy''' = 0/1: {default: 1} '''Warning: only use copy=0 if you know what you're doing.''' copy=0 will return a numpy array which is a wrapper of the internal coordinate set memory and provides read-write access. If the internal memory gets freed or reallocated, this wrapper will become invalid. | ||
Latest revision as of 11:24, 4 September 2017
get_coordset is an API only function that returns the coordinates of one object-state (one "coordinate set") as a numpy array.
New in PyMOL 1.7.4
The order of coordinates might differ from functions like iterate or get_coords. The function does not take the state or TTT matrices into account.
PyMOL API
cmd.get_coordset(str name, int state=1, int copy=1)
Returns: ndarray, shape (N, 3), where N is the number of atoms.
Arguments
- name = str: object name
- state = int: state index {default: 1}
- copy = 0/1: {default: 1} Warning: only use copy=0 if you know what you're doing. copy=0 will return a numpy array which is a wrapper of the internal coordinate set memory and provides read-write access. If the internal memory gets freed or reallocated, this wrapper will become invalid.
Examples
Move an object to its geometric center:
cs = cmd.get_coordset('1ubq', copy=0)
cs -= cs.mean(0)
cmd.rebuild()