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py_numeric.C File Reference

#include "py_commands.h"
#include "numpy/ndarrayobject.h"
#include "AtomSel.h"
#include "VMDApp.h"
#include "MoleculeList.h"

Go to the source code of this file.

Functions
PyObject *	timestep (PyObject *self, PyObject *args, PyObject *kwds)
PyObject *	velocities (PyObject *self, PyObject *args, PyObject *kwds)
PyObject *	atomselect (PyObject *self, PyObject *args)
void	initvmdnumpy ()
Variables
char	timestep_doc []
char	velocities_doc []
PyMethodDef	Methods []

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Function Documentation

PyObject* atomselect (  PyObject *    self, PyObject *    args )  [static]

Definition at line 84 of file py_numeric.C. References VMDApp::atomSelParser, AtomSel::change, get_vmdapp, BaseMolecule::id, MoleculeList::mol_from_id, VMDApp::moleculeList, BaseMolecule::nAtoms, AtomSel::NO_PARSE, NULL, AtomSel::on, and AtomSel::which_frame.

void initvmdnumpy (    )

Definition at line 123 of file py_numeric.C. References Methods.

PyObject* timestep (  PyObject *    self, PyObject *    args, PyObject *    kwds )  [static]

Definition at line 41 of file py_numeric.C. References get_vmdapp, NULL, Timestep::num, parse_timestep, and Timestep::pos.

PyObject* velocities (  PyObject *    self, PyObject *    args, PyObject *    kwds )  [static]

Definition at line 62 of file py_numeric.C. References get_vmdapp, NULL, Timestep::num, parse_timestep, and Timestep::vel.

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Variable Documentation

PyMethodDef Methods[] [static]

Initial value: { {(char *)"timestep", (PyCFunction)timestep, METH_VARARGS | METH_KEYWORDS, timestep_doc}, {(char *)"positions", (PyCFunction)timestep, METH_VARARGS | METH_KEYWORDS, timestep_doc}, {(char *)"velocities", (PyCFunction)velocities, METH_VARARGS | METH_KEYWORDS, velocities_doc}, {(char *)"atomselect", atomselect, METH_VARARGS, (char *)"Create atom selection flags"}, {NULL, NULL} } Definition at line 115 of file py_numeric.C. Referenced by initvmdnumpy.

char timestep_doc[] [static]

Initial value: "timestep(molid = -1, frame = -1) -> NumPy (N x 3) float32 array\n" "Returns zero-copy reference to atom coordinates. molid defaults to\n" "top molecule; frame defaults to current frame. Array has shape\n" "N x 3 where N is the number of atoms in the molecule." Definition at line 36 of file py_numeric.C.

char velocities_doc[] [static]

Initial value: "velocities(molid = -1, frame = -1) -> NumPy (N x 3) float32 array\n" "Returns zero-copy reference to atom velocities. molid defaults to\n" "top molecule; frame defaults to current frame. Array has shape\n" "N x 3 where N is the number of atoms in the molecule. If timestep\n" "holds no velocities, None is returned." Definition at line 56 of file py_numeric.C.

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