126 lines
2.9 KiB
C++
126 lines
2.9 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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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#ifdef ATOM_CLASS
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AtomStyle(tri,AtomVecTri)
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#else
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#ifndef LMP_ATOM_VEC_TRI_H
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#define LMP_ATOM_VEC_TRI_H
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#include "atom_vec.h"
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namespace LAMMPS_NS {
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class AtomVecTri : public AtomVec {
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public:
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struct Bonus {
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double quat[4];
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double c1[3],c2[3],c3[3];
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double inertia[3];
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int ilocal;
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};
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struct Bonus *bonus;
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AtomVecTri(class LAMMPS *);
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~AtomVecTri();
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void init();
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void grow_pointers();
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void copy_bonus(int, int, int);
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void clear_bonus();
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int pack_comm_bonus(int, int *, double *);
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void unpack_comm_bonus(int, int, double *);
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int pack_border_bonus(int, int *, double *);
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int unpack_border_bonus(int, int, double *);
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int pack_exchange_bonus(int, double *);
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int unpack_exchange_bonus(int, double *);
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int size_restart_bonus();
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int pack_restart_bonus(int, double *);
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int unpack_restart_bonus(int, double *);
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void data_atom_bonus(int, char **);
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double memory_usage_bonus();
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void create_atom_post(int);
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void data_atom_post(int);
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void pack_data_pre(int);
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void pack_data_post(int);
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int pack_data_bonus(double *, int);
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void write_data_bonus(FILE *, int, double *, int);
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// unique to AtomVecTri
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void set_equilateral(int, double);
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int nlocal_bonus;
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private:
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int *tri;
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double *radius,*rmass;
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double **omega,**angmom;
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int nghost_bonus,nmax_bonus;
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int tri_flag;
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double rmass_one;
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void grow_bonus();
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void copy_bonus_all(int, int);
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Atom_style tri can only be used in 3d simulations
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Self-explanatory.
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E: Per-processor system is too big
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The number of owned atoms plus ghost atoms on a single
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processor must fit in 32-bit integer.
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E: Invalid atom type in Atoms section of data file
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Atom types must range from 1 to specified # of types.
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E: Invalid density in Atoms section of data file
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Density value cannot be <= 0.0.
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E: Assigning tri parameters to non-tri atom
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Self-explanatory.
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E: Invalid shape in Triangles section of data file
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Two or more of the triangle corners are duplicate points.
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E: Inconsistent triangle in data file
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The centroid of the triangle as defined by the corner points is not
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the atom coordinate.
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E: Insufficient Jacobi rotations for triangle
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The calculation of the inertia tensor of the triangle failed. This
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should not happen if it is a reasonably shaped triangle.
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*/
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