/* ---------------------------------------------------------------------- This is the ██╗ ██╗ ██████╗ ██████╗ ██████╗ ██╗ ██╗████████╗███████╗ ██║ ██║██╔════╝ ██╔════╝ ██╔════╝ ██║ ██║╚══██╔══╝██╔════╝ ██║ ██║██║ ███╗██║ ███╗██║ ███╗███████║ ██║ ███████╗ ██║ ██║██║ ██║██║ ██║██║ ██║██╔══██║ ██║ ╚════██║ ███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║ ██║ ██║ ███████║ ╚══════╝╚═╝ ╚═════╝ ╚═════╝ ╚═════╝ ╚═╝ ╚═╝ ╚═╝ ╚══════╝® DEM simulation engine, released by DCS Computing Gmbh, Linz, Austria http://www.dcs-computing.com, office@dcs-computing.com LIGGGHTS® is part of CFDEM®project: http://www.liggghts.com | http://www.cfdem.com Core developer and main author: Christoph Kloss, christoph.kloss@dcs-computing.com LIGGGHTS® is open-source, distributed under the terms of the GNU Public License, version 2 or later. It is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have received a copy of the GNU General Public License along with LIGGGHTS®. If not, see http://www.gnu.org/licenses . See also top-level README and LICENSE files. LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH, the producer of the LIGGGHTS® software and the CFDEM®coupling software See http://www.cfdem.com/terms-trademark-policy for details. ------------------------------------------------------------------------- Contributing author and copyright for this file: (if not contributing author is listed, this file has been contributed by the core developer) Arno Mayrhofer (DCS Computing GmbH, Linz) Copyright 2017- DCS Computing GmbH, Linz ------------------------------------------------------------------------- */ #include "compute_erotate.h" #include "error.h" #include "fix.h" #include "modify.h" #include "atom.h" #include "update.h" #include using namespace LAMMPS_NS; ComputeERotate::ComputeERotate(LAMMPS * lmp, int &iarg, int narg, char **arg) : Compute(lmp, iarg, narg, arg), csphere_(NULL), cms_(NULL), #ifdef SUPERQUADRIC_ACTIVE_FLAG csq_(NULL), #endif id_group_(NULL) { if (narg < iarg) error->all(FLERR, "Illegal compute erotate command"); scalar_flag = 1; extscalar = 1; bool found = true; for (int i = 0; found; i++) { csphere_ = static_cast(modify->find_compute_style_strict("erotate/sphere", i)); if (csphere_) { found = true; if (csphere_->igroup != igroup) csphere_ = NULL; } else found = false; } found = true; for (int i = 0; found; i++) { cms_ = static_cast(modify->find_compute_style_strict("erotate/multisphere", i)); if (cms_) { found = true; if (cms_->igroup != igroup) cms_ = NULL; } else found = false; } #ifdef SUPERQUADRIC_ACTIVE_FLAG found = true; for (int i = 0; found; i++) { csq_ = static_cast(modify->find_compute_style_strict("erotate/superquadric", i)); if (csq_) { found = true; if (csq_->igroup != igroup) csq_ = NULL; } else found = false; } #endif const int len = strlen(arg[1])+1; id_group_ = new char[len]; strncpy(id_group_, arg[1], len); } void ComputeERotate::post_create() { if (!csphere_ && atom->sphere_flag) { const int cnargs = update_on_run_end_ ? 5 : 3; char **carg = new char * [cnargs]; carg[0] = (char *) "erotate_sphere_"; carg[1] = id_group_; carg[2] = (char *) "erotate/sphere"; if (update_on_run_end_) { carg[3] = (char *) "update_on_run_end"; carg[4] = (char *) "yes"; } modify->add_compute(cnargs, carg); csphere_ = static_cast(modify->compute[modify->find_compute("erotate_sphere_")]); delete [] carg; } Fix * fix_ms = modify->find_fix_style("multisphere",0); if (!cms_ && fix_ms) { const int cnargs = update_on_run_end_ ? 5 : 3; char **carg = new char * [cnargs]; carg[0] = (char *) "erotate_multisphere_"; carg[1] = id_group_; carg[2] = (char *) "erotate/multisphere"; if (update_on_run_end_) { carg[3] = (char *) "update_on_run_end"; carg[4] = (char *) "yes"; } modify->add_compute(cnargs, carg); cms_ = static_cast(modify->compute[modify->find_compute("erotate_multisphere_")]); delete [] carg; } #ifdef SUPERQUADRIC_ACTIVE_FLAG if (!csq_ && atom->superquadric_flag) { const int cnargs = update_on_run_end_ ? 5 : 3; char **carg = new char * [cnargs]; carg[0] = (char *) "erotate_superquadric_"; carg[1] = id_group_; carg[2] = (char *) "erotate/superquadric"; if (update_on_run_end_) { carg[3] = (char *) "update_on_run_end"; carg[4] = (char *) "yes"; } modify->add_compute(cnargs, carg); csq_ = static_cast(modify->compute[modify->find_compute("erotate_superquadric_")]); delete [] carg; } #endif } void ComputeERotate::init() {} double ComputeERotate::compute_scalar() { if (invoked_scalar == update->ntimestep) return scalar; invoked_scalar = update->ntimestep; scalar = 0.0; if (csphere_) scalar += csphere_->compute_scalar(); if (cms_) scalar += cms_->compute_scalar(); #ifdef SUPERQUADRIC_ACTIVE_FLAG if (csq_) scalar += csq_->compute_scalar(); #endif return scalar; }