NAMD
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#include <GlobalMasterIMD.h>
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class | IMDOutput |
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int | step |
int | globalMasterStep |
int | old_num_groups_requested |
Definition at line 17 of file GlobalMasterIMD.h.
GlobalMasterIMD::GlobalMasterIMD | ( | ) |
Definition at line 55 of file GlobalMasterIMD.C.
References coordtmp, coordtmpsize, DebugM, endi(), find_free_port(), forcetmp, forcetmpsize, iINFO(), Node::imd, IMDignore, SimParameters::IMDignore, IMDignoreForces, SimParameters::IMDignoreForces, SimParameters::IMDport, IMDsendsettings, SimParameters::IMDsendsettings, IMDv3TimeoutSeconds, IMDversion, SimParameters::IMDversion, IMDwait, SimParameters::IMDwait, iout, iWARN(), NAMD_die(), Node::Object(), GlobalMaster::requestedGroups(), Node::simParameters, sock, IMDOutput::use_imd(), veltmp, veltmpsize, vmdsock_create(), vmdsock_destroy(), vmdsock_init(), and vmdsock_listen().
GlobalMasterIMD::~GlobalMasterIMD | ( | ) |
Definition at line 94 of file GlobalMasterIMD.C.
References clients, coordtmp, forcetmp, ResizeArray< Elem >::size(), sock, veltmp, and vmdsock_destroy().
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Reimplemented from GlobalMaster.
Definition at line 128 of file GlobalMasterIMD.C.
References ResizeArray< Elem >::add(), clients, DebugM, endi(), vmdforce::force, get_vmd_forces(), iINFO(), IMDignore, IMDignoreForces, IMDsendsettings, IMDversion, IMDwait, vmdforce::index, iout, ResizeArray< Elem >::item(), iWARN(), GlobalMaster::modifyAppliedForces(), GlobalMaster::modifyForcedAtoms(), GlobalMaster::modifyGroupForces(), my_imd_connect(), ResizeArray< Elem >::resize(), ResizeArray< Elem >::size(), sock, vmdforces, vmdsock_accept(), vmdsock_destroy(), and vmdsock_selread().
Referenced by IMDOutput::gather_coordinates(), IMDOutput::gather_forces(), and IMDOutput::gather_velocities().
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Definition at line 191 of file GlobalMasterIMD.C.
References clients, ResizeArray< Elem >::del(), endi(), vmdforce::force, iINFO(), Node::imd, IMD_DISCONNECT, IMD_ENERGIES, IMD_FCOORDS, IMD_IOERROR, IMD_KILL, IMD_MDCOMM, IMD_PAUSE, imd_recv_energies(), imd_recv_fcoords(), imd_recv_header(), imd_recv_mdcomm(), IMD_RESUME, IMD_TRATE, IMD_WAIT, IMDignore, IMDignoreForces, IMDv2, IMDv3, IMDversion, IMDwait, SimParameters::IMDwait, vmdforce::index, iout, iWARN(), NAMD_quit(), Node::Object(), IMDOutput::set_transrate(), Node::simParameters, ResizeArray< Elem >::size(), vmdforces, vmdsock_destroy(), vmdsock_selread(), Vector::x, Vector::y, and Vector::z.
Referenced by calculate().
void GlobalMasterIMD::send_box | ( | IMDBox * | box | ) |
Definition at line 467 of file GlobalMasterIMD.C.
References clients, imd_send_box(), IMDv3TimeoutSeconds, NAMD_die(), ResizeArray< Elem >::size(), and vmdsock_selwrite().
Referenced by IMDOutput::gather_box().
void GlobalMasterIMD::send_energies | ( | IMDEnergies * | energies | ) |
Definition at line 339 of file GlobalMasterIMD.C.
References clients, imd_send_energies(), IMDv2, IMDv3, IMDv3TimeoutSeconds, SimParameters::IMDversion, NAMD_die(), Node::Object(), Node::simParameters, ResizeArray< Elem >::size(), and vmdsock_selwrite().
Referenced by IMDOutput::gather_energies().
void GlobalMasterIMD::send_fcoords | ( | int | N, |
FloatVector * | coords | ||
) |
Definition at line 365 of file GlobalMasterIMD.C.
References clients, coords, coordtmp, coordtmpsize, imd_send_fcoords(), IMDv2, IMDv3, IMDv3TimeoutSeconds, SimParameters::IMDversion, NAMD_die(), Node::Object(), Node::simParameters, ResizeArray< Elem >::size(), and vmdsock_selwrite().
Referenced by IMDOutput::gather_coordinates().
void GlobalMasterIMD::send_forces | ( | int | N, |
FloatVector * | forces | ||
) |
Definition at line 436 of file GlobalMasterIMD.C.
References clients, forcetmp, forcetmpsize, imd_send_forces(), IMDv3TimeoutSeconds, NAMD_die(), ResizeArray< Elem >::size(), vmdsock_selwrite(), FloatVector::x, FloatVector::y, and FloatVector::z.
Referenced by IMDOutput::gather_forces().
void GlobalMasterIMD::send_time | ( | IMDTime * | time | ) |
Definition at line 484 of file GlobalMasterIMD.C.
References clients, imd_send_time(), IMDv3TimeoutSeconds, NAMD_die(), ResizeArray< Elem >::size(), and vmdsock_selwrite().
Referenced by IMDOutput::gather_time().
void GlobalMasterIMD::send_velocities | ( | int | N, |
FloatVector * | velocities | ||
) |
Definition at line 405 of file GlobalMasterIMD.C.
References clients, imd_send_velocities(), IMDv3TimeoutSeconds, NAMD_die(), ResizeArray< Elem >::size(), veltmp, veltmpsize, vmdsock_selwrite(), FloatVector::x, FloatVector::y, and FloatVector::z.
Referenced by IMDOutput::gather_velocities().
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Definition at line 34 of file GlobalMasterIMD.h.
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Definition at line 60 of file GlobalMasterIMD.h.
Referenced by calculate(), get_vmd_forces(), send_box(), send_energies(), send_fcoords(), send_forces(), send_time(), send_velocities(), and ~GlobalMasterIMD().
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Definition at line 63 of file GlobalMasterIMD.h.
Referenced by GlobalMasterIMD(), send_fcoords(), and ~GlobalMasterIMD().
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Definition at line 64 of file GlobalMasterIMD.h.
Referenced by GlobalMasterIMD(), and send_fcoords().
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Definition at line 69 of file GlobalMasterIMD.h.
Referenced by GlobalMasterIMD(), send_forces(), and ~GlobalMasterIMD().
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Definition at line 70 of file GlobalMasterIMD.h.
Referenced by GlobalMasterIMD(), and send_forces().
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Definition at line 48 of file GlobalMasterIMD.h.
Referenced by calculate(), get_vmd_forces(), GlobalMasterIMD(), and IMDOutput::use_imd().
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Definition at line 51 of file GlobalMasterIMD.h.
Referenced by calculate(), get_vmd_forces(), GlobalMasterIMD(), and IMDOutput::use_imd().
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Definition at line 54 of file GlobalMasterIMD.h.
Referenced by calculate(), and GlobalMasterIMD().
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Definition at line 72 of file GlobalMasterIMD.h.
Referenced by GlobalMasterIMD(), send_box(), send_energies(), send_fcoords(), send_forces(), send_time(), and send_velocities().
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Definition at line 42 of file GlobalMasterIMD.h.
Referenced by calculate(), get_vmd_forces(), and GlobalMasterIMD().
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Definition at line 45 of file GlobalMasterIMD.h.
Referenced by calculate(), get_vmd_forces(), and GlobalMasterIMD().
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Definition at line 57 of file GlobalMasterIMD.h.
Referenced by calculate(), GlobalMasterIMD(), and ~GlobalMasterIMD().
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Definition at line 66 of file GlobalMasterIMD.h.
Referenced by GlobalMasterIMD(), send_velocities(), and ~GlobalMasterIMD().
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Definition at line 67 of file GlobalMasterIMD.h.
Referenced by GlobalMasterIMD(), and send_velocities().