#include <IMDOutput.h>
Public Member Functions | |
IMDOutput () | |
~IMDOutput () | |
void | use_imd (GlobalMasterIMD *) |
void | gather_energies (IMDEnergies *energies) |
void | gather_coordinates (int timestep, int N, FloatVector *coords) |
void | set_transrate (int newrate) |
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_coordinates | ( | int | timestep, | |
int | N, | |||
FloatVector * | coords | |||
) |
Definition at line 29 of file IMDOutput.C.
References GlobalMasterIMD::calculate(), GlobalMasterIMD::send_fcoords(), and GlobalMaster::step.
Referenced by Output::coordinate().
00029 { 00030 if ( ignore ) { 00031 imd->step = timestep; 00032 imd->calculate(); 00033 } 00034 if (!imd || timestep % transrate) return; 00035 imd->send_fcoords(N, coords); 00036 }
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().
00024 { 00025 if (!imd || energies->tstep % transrate) return; 00026 imd->send_energies(energies); 00027 }
void IMDOutput::set_transrate | ( | int | newrate | ) | [inline] |
Definition at line 37 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().
00019 { 00020 imd = g; 00021 ignore = g->IMDignore || g->IMDignoreForces; 00022 }