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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 []

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.

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.