NAMD
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#include <IMDOutput.h>
Public Member Functions | |
IMDOutput () | |
~IMDOutput () | |
void | use_imd (GlobalMasterIMD *) |
void | gather_time (IMDTime *time) |
void | gather_box (int timestep, IMDBox *box) |
void | gather_energies (IMDEnergies *energies) |
void | gather_coordinates (int timestep, int N, FloatVector *coords) |
void | gather_velocities (int timestep, int N, FloatVector *velocities) |
void | gather_forces (int timestep, int N, FloatVector *forces) |
void | set_transrate (int newrate) |
const GlobalMasterIMD * | getIMD () |
Definition at line 20 of file IMDOutput.h.
IMDOutput::IMDOutput | ( | ) |
Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.
Definition at line 10 of file IMDOutput.C.
IMDOutput::~IMDOutput | ( | ) |
Definition at line 16 of file IMDOutput.C.
void IMDOutput::gather_box | ( | int | timestep, |
IMDBox * | box | ||
) |
Definition at line 56 of file IMDOutput.C.
References GlobalMasterIMD::send_box().
Referenced by Output::coordinate().
void IMDOutput::gather_coordinates | ( | int | timestep, |
int | N, | ||
FloatVector * | coords | ||
) |
Definition at line 29 of file IMDOutput.C.
References GlobalMasterIMD::calculate(), coords, GlobalMasterIMD::send_fcoords(), and GlobalMaster::step.
Referenced by Output::coordinate().
void IMDOutput::gather_energies | ( | IMDEnergies * | energies | ) |
Definition at line 24 of file IMDOutput.C.
References GlobalMasterIMD::send_energies(), and IMDEnergies::tstep.
Referenced by Controller::printEnergies().
void IMDOutput::gather_forces | ( | int | timestep, |
int | N, | ||
FloatVector * | forces | ||
) |
Definition at line 47 of file IMDOutput.C.
References GlobalMasterIMD::calculate(), GlobalMasterIMD::send_forces(), and GlobalMaster::step.
Referenced by Output::force().
void IMDOutput::gather_time | ( | IMDTime * | time | ) |
Definition at line 61 of file IMDOutput.C.
References GlobalMasterIMD::send_time(), and IMDTime::tstep.
Referenced by Controller::printEnergies().
void IMDOutput::gather_velocities | ( | int | timestep, |
int | N, | ||
FloatVector * | velocities | ||
) |
Definition at line 38 of file IMDOutput.C.
References GlobalMasterIMD::calculate(), GlobalMasterIMD::send_velocities(), and GlobalMaster::step.
Referenced by Output::velocity().
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inline |
Definition at line 42 of file IMDOutput.h.
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inline |
Definition at line 41 of file IMDOutput.h.
Referenced by GlobalMasterIMD::get_vmd_forces().
void IMDOutput::use_imd | ( | GlobalMasterIMD * | g | ) |
Definition at line 19 of file IMDOutput.C.
References GlobalMasterIMD::IMDignore, and GlobalMasterIMD::IMDignoreForces.
Referenced by GlobalMasterIMD::GlobalMasterIMD().