#include <IMDOutput.h>

Public Member Functions
	IMDOutput ()

	~IMDOutput ()

void	use_imd (GlobalMasterIMD *)

void	get_imd_packet ()

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 ()

Detailed Description

Definition at line 20 of file IMDOutput.h.

Constructor & Destructor Documentation

◆ IMDOutput()

IMDOutput::IMDOutput ( )

Definition at line 10 of file IMDOutput.C.

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

◆ ~IMDOutput()

IMDOutput::~IMDOutput ( )

Note: In case of (g->IMDignore || g->IMDignoreForces), imd is directly created by "new GlobalMasterIMD();" in ComputeMgr.C, and IMDOutput is the only owner of the GlobalMasterIMD object, so it should be deleted here.

Definition at line 16 of file IMDOutput.C.

                       {
   if (ignore) {
     if (imd) delete imd;
   }
 }

Member Function Documentation

◆ gather_box()

void IMDOutput::gather_box	(	int	timestep,
		IMDBox *	box
	)

Definition at line 71 of file IMDOutput.C.

References GlobalMasterIMD::send_box().

Referenced by Output::coordinate().

                                                     {
   if (!imd || timestep % transrate) return;
   imd->send_box(box);
 }

◆ gather_coordinates()

void IMDOutput::gather_coordinates	(	int	timestep,
		int	N,
		FloatVector *	coords
	)

Definition at line 44 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 39 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);
 }

◆ gather_forces()

void IMDOutput::gather_forces	(	int	timestep,
		int	N,
		FloatVector *	forces
	)

Definition at line 62 of file IMDOutput.C.

References GlobalMasterIMD::calculate(), GlobalMasterIMD::send_forces(), and GlobalMaster::step.

Referenced by Output::force().

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

◆ gather_time()

void IMDOutput::gather_time ( IMDTime * time )

Definition at line 76 of file IMDOutput.C.

References GlobalMasterIMD::send_time(), and IMDTime::tstep.

Referenced by Controller::printEnergies().

                                          {
   if (!imd || time->tstep % transrate) return;
   imd->send_time(time);
 }

◆ gather_velocities()

void IMDOutput::gather_velocities	(	int	timestep,
		int	N,
		FloatVector *	velocities
	)

Definition at line 53 of file IMDOutput.C.

References GlobalMasterIMD::calculate(), GlobalMasterIMD::send_velocities(), and GlobalMaster::step.

Referenced by Output::velocity().

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

◆ get_imd_packet()

void IMDOutput::get_imd_packet ( )

Definition at line 33 of file IMDOutput.C.

References GlobalMasterIMD::get_vmd_forces(), and GlobalMasterIMD::imd_connection().

Referenced by Output::coordinateNeeded(), and Controller::printEnergies().

                                {
   if ( !imd ) return;
   imd->imd_connection();
   imd->get_vmd_forces();
 }

◆ getIMD()

const GlobalMasterIMD* IMDOutput::getIMD ( )

inline

Definition at line 43 of file IMDOutput.h.

43 {return imd;};

◆ set_transrate()

void IMDOutput::set_transrate ( int newrate )

inline

Definition at line 42 of file IMDOutput.h.

Referenced by GlobalMasterIMD::get_vmd_forces().

42 {transrate = newrate; }

◆ use_imd()

void IMDOutput::use_imd ( GlobalMasterIMD * g )

Definition at line 28 of file IMDOutput.C.

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

Referenced by GlobalMasterIMD::GlobalMasterIMD().

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

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

Public Member Functions