102 lines
2.7 KiB
C++
102 lines
2.7 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/ Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Taylor Barnes (MolSSI)
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MolSSI Driver Interface (MDI) support for LAMMPS
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------------------------------------------------------------------------- */
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#include "fix_mdi_engine.h"
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#include "error.h"
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#include "update.h"
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#include "mdi_engine.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixMDIEngine::FixMDIEngine(LAMMPS *_lmp, int narg, char **arg) : Fix(_lmp, narg, arg)
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{
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if (narg != 3) error->all(FLERR, "Illegal fix mdi/engine command");
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}
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/* ---------------------------------------------------------------------- */
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int FixMDIEngine::setmask()
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{
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int mask = 0;
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mask |= POST_INTEGRATE;
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mask |= POST_FORCE;
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mask |= MIN_PRE_FORCE;
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mask |= MIN_POST_FORCE;
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mask |= END_OF_STEP;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixMDIEngine::setup(int /*vflag*/)
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{
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// engine is now at FORCES node
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mdi_engine->engine_node("@FORCES");
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}
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/* ---------------------------------------------------------------------- */
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void FixMDIEngine::post_integrate()
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{
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// engine is now at COORDS node for MD
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mdi_engine->engine_node("@COORDS");
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}
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/* ---------------------------------------------------------------------- */
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void FixMDIEngine::min_pre_force(int /*vflag*/)
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{
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// engine is now at COORDS node for minimizer
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mdi_engine->engine_node("@COORDS");
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}
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/* ---------------------------------------------------------------------- */
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void FixMDIEngine::post_force(int /*vflag*/)
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{
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// engine is now at FORCES node for MD
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mdi_engine->engine_node("@FORCES");
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}
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/* ---------------------------------------------------------------------- */
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void FixMDIEngine::min_post_force(int /*vflag*/)
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{
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// engine is now at FORCES node for minimizer
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mdi_engine->engine_node("@FORCES");
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}
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/* ---------------------------------------------------------------------- */
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void FixMDIEngine::end_of_step()
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{
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// engine is now at ENDSTEP node for MD
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mdi_engine->engine_node("@ENDSTEP");
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}
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