git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9372 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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src/atom_vec_body.cpp
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src/atom_vec_body.cpp
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src/atom_vec_body.h
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src/atom_vec_body.h
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/* ----------------------------------------------------------------------
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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(body,AtomVecBody)
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#else
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#ifndef LMP_ATOM_VEC_BODY_H
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#define LMP_ATOM_VEC_BODY_H
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#include "atom_vec.h"
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namespace LAMMPS_NS {
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class AtomVecBody : public AtomVec {
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public:
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class Body *bptr;
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struct Bonus {
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double quat[4];
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double inertia[3];
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int ninteger,ndouble;
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int *ivalue;
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double *dvalue;
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int ilocal;
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};
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struct Bonus *bonus;
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AtomVecBody(class LAMMPS *);
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~AtomVecBody();
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void settings(int, char **);
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void grow(int);
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void grow_reset();
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void copy(int, int, int);
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int pack_comm(int, int *, double *, int, int *);
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int pack_comm_vel(int, int *, double *, int, int *);
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int pack_comm_hybrid(int, int *, double *);
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void unpack_comm(int, int, double *);
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void unpack_comm_vel(int, int, double *);
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int unpack_comm_hybrid(int, int, double *);
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int pack_reverse(int, int, double *);
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int pack_reverse_hybrid(int, int, double *);
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void unpack_reverse(int, int *, double *);
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int unpack_reverse_hybrid(int, int *, double *);
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int pack_border(int, int *, double *, int, int *);
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int pack_border_vel(int, int *, double *, int, int *);
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int pack_border_hybrid(int, int *, double *);
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void unpack_border(int, int, double *);
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void unpack_border_vel(int, int, double *);
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int unpack_border_hybrid(int, int, double *);
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int pack_exchange(int, double *);
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int unpack_exchange(double *);
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int size_restart();
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int pack_restart(int, double *);
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int unpack_restart(double *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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void create_atom(int, double *);
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void data_atom(double *, tagint, char **);
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int data_atom_hybrid(int, char **);
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void data_vel(int, char **);
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int data_vel_hybrid(int, char **);
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bigint memory_usage();
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// manipulate Bonus data structure for extra atom info
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void clear_bonus();
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void data_body(int, int, int, char **, char **);
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private:
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int *tag,*type,*mask;
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tagint *image;
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double **x,**v,**f;
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double *rmass;
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double **angmom,**torque;
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int *body;
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int nlocal_bonus,nghost_bonus,nmax_bonus;
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int nargcopy; // copy of command-line args
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char **argcopy; // for writing to restart file
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int copyflag;
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int intdoubleratio; // sizeof(double) / sizeof(int)
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void grow_bonus();
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void copy_bonus(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 ID in Atoms section of data file
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Atom IDs must be positive integers.
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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 intertia 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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