NAMD
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#include <GlobalMasterIMD.h>
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class | IMDOutput |
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int | step |
int | old_num_groups_requested |
Definition at line 16 of file GlobalMasterIMD.h.
GlobalMasterIMD::GlobalMasterIMD | ( | ) |
Definition at line 53 of file GlobalMasterIMD.C.
References coordtmp, coordtmpsize, DebugM, endi(), find_free_port(), iINFO(), Node::imd, IMDignore, SimParameters::IMDignore, IMDignoreForces, SimParameters::IMDignoreForces, SimParameters::IMDport, IMDwait, SimParameters::IMDwait, iout, iWARN(), NAMD_die(), Node::Object(), GlobalMaster::requestedGroups(), Node::simParameters, sock, IMDOutput::use_imd(), vmdsock_create(), vmdsock_destroy(), vmdsock_init(), and vmdsock_listen().
GlobalMasterIMD::~GlobalMasterIMD | ( | ) |
Definition at line 84 of file GlobalMasterIMD.C.
References clients, coordtmp, ResizeArray< T >::size(), sock, and vmdsock_destroy().
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Reimplemented from GlobalMaster.
Definition at line 108 of file GlobalMasterIMD.C.
References ResizeArray< T >::add(), ResizeArray< Elem >::begin(), clients, DebugM, endi(), get_vmd_forces(), iINFO(), IMDignore, IMDignoreForces, IMDwait, SortedArray< Elem >::index(), iout, ResizeArray< T >::item(), iWARN(), GlobalMaster::modifyAppliedForces(), GlobalMaster::modifyForcedAtoms(), GlobalMaster::modifyGroupForces(), my_imd_connect(), ResizeArray< T >::resize(), ResizeArray< Elem >::size(), ResizeArray< T >::size(), sock, vmdsock_accept(), vmdsock_destroy(), and vmdsock_selread().
Referenced by IMDOutput::gather_coordinates().
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Definition at line 171 of file GlobalMasterIMD.C.
References UniqueSortedArray< Type >::add(), clients, SortedArray< Elem >::del(), ResizeArray< T >::del(), endi(), SortedArray< Elem >::find(), 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_TRATE, IMDignore, IMDignoreForces, IMDwait, SimParameters::IMDwait, vmdforce::index, iout, iWARN(), NAMD_quit(), Node::Object(), IMDOutput::set_transrate(), Node::simParameters, ResizeArray< T >::size(), vmdsock_destroy(), vmdsock_selread(), Vector::x, Vector::y, and Vector::z.
Referenced by calculate().
void GlobalMasterIMD::send_energies | ( | IMDEnergies * | energies | ) |
Definition at line 293 of file GlobalMasterIMD.C.
References clients, imd_send_energies(), ResizeArray< T >::size(), and vmdsock_selwrite().
Referenced by IMDOutput::gather_energies().
void GlobalMasterIMD::send_fcoords | ( | int | N, |
FloatVector * | coords | ||
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Definition at line 301 of file GlobalMasterIMD.C.
References clients, coordtmp, coordtmpsize, imd_send_fcoords(), ResizeArray< T >::size(), vmdsock_selwrite(), FloatVector::x, FloatVector::y, and FloatVector::z.
Referenced by IMDOutput::gather_coordinates().
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Definition at line 27 of file GlobalMasterIMD.h.
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Definition at line 47 of file GlobalMasterIMD.h.
Referenced by calculate(), get_vmd_forces(), send_energies(), send_fcoords(), and ~GlobalMasterIMD().
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Definition at line 50 of file GlobalMasterIMD.h.
Referenced by GlobalMasterIMD(), send_fcoords(), and ~GlobalMasterIMD().
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Definition at line 51 of file GlobalMasterIMD.h.
Referenced by GlobalMasterIMD(), and send_fcoords().
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Definition at line 38 of file GlobalMasterIMD.h.
Referenced by calculate(), get_vmd_forces(), GlobalMasterIMD(), and IMDOutput::use_imd().
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Definition at line 41 of file GlobalMasterIMD.h.
Referenced by calculate(), get_vmd_forces(), GlobalMasterIMD(), and IMDOutput::use_imd().
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Definition at line 35 of file GlobalMasterIMD.h.
Referenced by calculate(), get_vmd_forces(), and GlobalMasterIMD().
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Definition at line 44 of file GlobalMasterIMD.h.
Referenced by calculate(), GlobalMasterIMD(), and ~GlobalMasterIMD().