IMDOutput Class Reference

#include <IMDOutput.h>

List of all members.

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)


Detailed Description

Definition at line 20 of file IMDOutput.h.


Constructor & Destructor Documentation

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.

00010                      {
00011   imd = NULL;
00012   transrate = 1;
00013   ignore = 0;
00014 }

IMDOutput::~IMDOutput (  ) 

Definition at line 16 of file IMDOutput.C.

00016                       {
00017 }


Member Function Documentation

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().

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().

00037 {transrate = newrate; }

void IMDOutput::use_imd ( GlobalMasterIMD  ) 

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 }


The documentation for this class was generated from the following files:
Generated on Tue Nov 21 01:17:19 2017 for NAMD by  doxygen 1.4.7