IMDOutput.C

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#include "IMDOutput.h"
#include "GlobalMasterIMD.h"

IMDOutput::IMDOutput() {
  imd = NULL;
  transrate = 1;
  ignore = 0;
}

IMDOutput::~IMDOutput() {
  if (ignore) {
    if (imd) delete imd;
  }
}

void IMDOutput::use_imd(GlobalMasterIMD *g) {
  imd = g;
  ignore = g->IMDignore || g->IMDignoreForces;
}

void IMDOutput::get_imd_packet() {
  if ( !imd ) return;
  imd->imd_connection();
  imd->get_vmd_forces();
}

void IMDOutput::gather_energies(IMDEnergies *energies) { 
  if (!imd || energies->tstep % transrate) return;
  imd->send_energies(energies);
}

void IMDOutput::gather_coordinates(int timestep, int N, FloatVector *coords) {
  if ( ignore ) {
    imd->step = timestep;
    imd->calculate();
  }
  if (!imd || timestep % transrate) return;
  imd->send_fcoords(N, coords);
}

void IMDOutput::gather_velocities(int timestep, int N, FloatVector *velocities) {
  if ( ignore ) {
    imd->step = timestep;
    imd->calculate();
  }
  if (!imd || timestep % transrate) return;
  imd->send_velocities(N, velocities);
}

void IMDOutput::gather_forces(int timestep, int N, FloatVector *forces) {
  if ( ignore ) {
    imd->step = timestep;
    imd->calculate();
  }
  if (!imd || timestep % transrate) return;
  imd->send_forces(N, forces);
}

void IMDOutput::gather_box(int timestep, IMDBox *box) {
  if (!imd || timestep % transrate) return;
  imd->send_box(box);
}

void IMDOutput::gather_time(IMDTime *time) {
  if (!imd || time->tstep % transrate) return;
  imd->send_time(time);
}