IMDOutput Class Reference

#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)
const GlobalMasterIMD *	getIMD ()

Detailed Description

Definition at line 20 of file IMDOutput.h.

Constructor & Destructor Documentation

IMDOutput()

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.

                     {
  imd = NULL;
  transrate = 1;
  ignore = 0;
}

~IMDOutput()

IMDOutput::~IMDOutput

(

)

Definition at line 16 of file IMDOutput.C.

                      {
}

Member Function Documentation

gather_coordinates()

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().

                                                                           {
  if ( ignore ) {
    imd->step = timestep;
    imd->calculate();
  }
  if (!imd || timestep % transrate) return;
  imd->send_fcoords(N, coords);
}

gather_energies()

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().

                                                     { 
  if (!imd || energies->tstep % transrate) return;
  imd->send_energies(energies);
}

getIMD()

const GlobalMasterIMD* IMDOutput::getIMD ( )

inline

Definition at line 38 of file IMDOutput.h.

{return imd;};

set_transrate()

void IMDOutput::set_transrate ( int  newrate )

inline

Definition at line 37 of file IMDOutput.h.

Referenced by GlobalMasterIMD::get_vmd_forces().

{transrate = newrate; }

use_imd()

void IMDOutput::use_imd

(

GlobalMasterIMD *

g

)

Definition at line 19 of file IMDOutput.C.

References GlobalMasterIMD::IMDignore, and GlobalMasterIMD::IMDignoreForces.

Referenced by GlobalMasterIMD::GlobalMasterIMD().

                                          {
  imd = g;
  ignore = g->IMDignore || g->IMDignoreForces;
}

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The documentation for this class was generated from the following files:

• IMDOutput.h
• IMDOutput.C