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py_imd.C File Reference

#include "py_commands.h"
#include "CmdIMD.h"
#include "CommandQueue.h"
#include "VMDApp.h"
#include "MoleculeList.h"
#include "IMDMgr.h"

Go to the source code of this file.

Functions
PyObject *	py_imdconnect (PyObject *self, PyObject *args, PyObject *kwargs)
PyObject *	py_imdpause (PyObject *self, PyObject *args)
PyObject *	py_imddetach (PyObject *self, PyObject *args)
PyObject *	py_imdkill (PyObject *self, PyObject *args)
PyObject *	py_imdtransfer (PyObject *self, PyObject *args, PyObject *kwargs)
PyObject *	py_imdkeep (PyObject *self, PyObject *args, PyObject *kwargs)
PyObject *	py_copyunitcell (PyObject *self, PyObject *args, PyObject *kwargs)
PyObject *	py_imdconnected (PyObject *self, PyObject *args)
PyObject *	py_sendforces (PyObject *self, PyObject *args, PyObject *kwargs)
PyObject *	initimd ()
Variables
const char	connect_doc []
const char	pause_doc []
const char	detach_doc []
const char	kill_doc []
const char	transfer_doc []
const char	keep_doc []
const char	copy_doc []
const char	connected_doc []
const char	sendforces_doc []
PyMethodDef	methods []
const char	imd_moddoc []

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Function Documentation

PyObject* initimd (    )

Definition at line 336 of file py_imd.C. References imd_moddoc, and methods.

PyObject* py_copyunitcell (  PyObject *    self, PyObject *    args, PyObject *    kwargs )  [static]

Definition at line 209 of file py_imd.C. References CmdIMDCopyUnitCell::CmdIMDCopyUnitCellCommand, VMDApp::commandQueue, CmdIMDCopyUnitCell::COPYCELL_OFF, CmdIMDCopyUnitCell::COPYCELL_ON, get_vmdapp, VMDApp::imdMgr, NULL, CommandQueue::runcommand, and IMDMgr::set_copyunitcell.

PyObject* py_imdconnect (  PyObject *    self, PyObject *    args, PyObject *    kwargs )  [static]

Definition at line 36 of file py_imd.C. References IMDMgr::connected, get_vmdapp, BaseMolecule::id, VMDApp::imd_connect, VMDApp::imdMgr, VMDApp::moleculeList, NULL, and MoleculeList::top.

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

Definition at line 236 of file py_imd.C. References IMDMgr::connected, get_vmdapp, VMDApp::imdMgr, NULL, and result.

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

Definition at line 94 of file py_imd.C. References VMDApp::commandQueue, IMDMgr::connected, CmdIMDSim::DETACH, IMDMgr::detach, get_vmdapp, VMDApp::imdMgr, NULL, and CommandQueue::runcommand.

PyObject* py_imdkeep (  PyObject *    self, PyObject *    args, PyObject *    kwargs )  [static]

Definition at line 176 of file py_imd.C. References as_int, as_pyint, VMDApp::commandQueue, IMDMgr::get_keep_rate, get_vmdapp, VMDApp::imdMgr, CmdIMDRate::KEEP, NULL, CommandQueue::runcommand, and IMDMgr::set_keep_rate.

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

Definition at line 114 of file py_imd.C. References VMDApp::commandQueue, IMDMgr::connected, get_vmdapp, VMDApp::imdMgr, CmdIMDSim::KILL, IMDMgr::kill, NULL, and CommandQueue::runcommand.

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

Definition at line 74 of file py_imd.C. References VMDApp::commandQueue, IMDMgr::connected, get_vmdapp, VMDApp::imdMgr, NULL, CmdIMDSim::PAUSE_TOGGLE, CommandQueue::runcommand, and IMDMgr::togglepause.

PyObject* py_imdtransfer (  PyObject *    self, PyObject *    args, PyObject *    kwargs )  [static]

Definition at line 139 of file py_imd.C. References as_int, as_pyint, VMDApp::commandQueue, IMDMgr::get_trans_rate, get_vmdapp, VMDApp::imdMgr, NULL, CommandQueue::runcommand, IMDMgr::set_trans_rate, and CmdIMDRate::TRANSFER.

PyObject* py_sendforces (  PyObject *    self, PyObject *    args, PyObject *    kwargs )  [static]

Definition at line 251 of file py_imd.C. References IMDMgr::connected, get_vmdapp, VMDApp::imd_sendforces, VMDApp::imdMgr, n, NULL, and result.

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Variable Documentation

const char connect_doc[] [static]

Initial value: "Connect to an IMD server\n\n" "Args:\n" " host (str): Server hostname\n" " port (int): Port running IMD server" Definition at line 31 of file py_imd.C.

const char connected_doc[] [static]

Initial value: "Query if an IMD connection exists\n\n" "Returns:\n" " (bool): True if a connection exists, False otherwise" Definition at line 232 of file py_imd.C.

const char copy_doc[] [static]

Initial value: "Set if unit cell information should be copied from previous frame\n\n" "Args:\n" " copy (bool): If cell information should be copied" Definition at line 205 of file py_imd.C.

const char detach_doc[] [static]

Initial value: "Detach from a running IMD simulation" Definition at line 92 of file py_imd.C.

const char imd_moddoc[] [static]

Initial value: "Methods for controlling interactive molecular dynamics simulations" Definition at line 321 of file py_imd.C. Referenced by initimd.

const char keep_doc[] [static]

Initial value: "Get and/or set how often timesteps are saved.\n\n" "Args:\n" " rate (int): Save frequency, or None to query. Rate must be greater than\n" " or equal to 0\n" "Returns:\n" " (int): Updated save frequency" Definition at line 169 of file py_imd.C.

const char kill_doc[] [static]

Initial value: "Halt a running IMD simulation. Also detaches." Definition at line 112 of file py_imd.C.

PyMethodDef methods[] [static]

Initial value: { {"connected", (PyCFunction)py_imdconnected, METH_NOARGS, connected_doc}, {"connect", (PyCFunction)py_imdconnect, METH_VARARGS | METH_KEYWORDS, connect_doc}, {"pause", (PyCFunction)py_imdpause, METH_NOARGS, pause_doc}, {"detach", (PyCFunction)py_imddetach, METH_NOARGS, detach_doc}, {"kill", (PyCFunction)py_imdkill, METH_NOARGS, kill_doc}, {"transfer", (PyCFunction)py_imdtransfer, METH_VARARGS | METH_KEYWORDS, transfer_doc}, {"keep", (PyCFunction)py_imdkeep, METH_VARARGS | METH_KEYWORDS, keep_doc}, {"copyunitcell", (PyCFunction)py_copyunitcell, METH_VARARGS | METH_KEYWORDS, copy_doc}, {"sendforces", (PyCFunction)py_sendforces, METH_VARARGS | METH_KEYWORDS, sendforces_doc}, {NULL, NULL} } Definition at line 307 of file py_imd.C. Referenced by initimd.

const char pause_doc[] [static]

Initial value: "Pause a running IMD simulation" Definition at line 72 of file py_imd.C.

const char sendforces_doc[] [static]

Initial value: "Send forces to connected MD engine\n\n" "Args:\n" " indices (list of ints): Atomic indices to which forces will be applied\n" " forces (flat nx3 list): forces that will be applied to the individual atoms\n" Definition at line 246 of file py_imd.C.

const char transfer_doc[] [static]

Initial value: "Get and/or set how often timesteps are sent to the IMD server\n\n" "Args:\n" " rate (int): New transfer rate, or None to query. Rate must be greater\n" " than 0\n" "Returns:\n" " (int): Updated transfer rate" Definition at line 132 of file py_imd.C.

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