1ee7cb100d
Resolved Conflicts: doc/Manual.html doc/Manual.txt src/atom_vec_hybrid.cpp src/verlet.cpp
160 lines
3.7 KiB
C++
160 lines
3.7 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 COMPUTE_CLASS
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ComputeStyle(property/atom,ComputePropertyAtom)
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#else
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#ifndef LMP_COMPUTE_PROPERTY_ATOM_H
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#define LMP_COMPUTE_PROPERTY_ATOM_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputePropertyAtom : public Compute {
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public:
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ComputePropertyAtom(class LAMMPS *, int, char **);
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~ComputePropertyAtom();
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void init();
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void compute_peratom();
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double memory_usage();
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private:
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int nvalues;
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int nmax;
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int *index;
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double *vector;
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double **array;
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double *buf;
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class AtomVecEllipsoid *avec_ellipsoid;
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class AtomVecLine *avec_line;
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class AtomVecTri *avec_tri;
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class AtomVecBody *avec_body;
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typedef void (ComputePropertyAtom::*FnPtrPack)(int);
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FnPtrPack *pack_choice; // ptrs to pack functions
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void pack_id(int);
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void pack_molecule(int);
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void pack_type(int);
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void pack_mass(int);
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void pack_x(int);
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void pack_y(int);
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void pack_z(int);
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void pack_xs(int);
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void pack_ys(int);
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void pack_zs(int);
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void pack_xs_triclinic(int);
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void pack_ys_triclinic(int);
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void pack_zs_triclinic(int);
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void pack_xu(int);
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void pack_yu(int);
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void pack_zu(int);
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void pack_xu_triclinic(int);
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void pack_yu_triclinic(int);
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void pack_zu_triclinic(int);
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void pack_ix(int);
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void pack_iy(int);
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void pack_iz(int);
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void pack_vx(int);
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void pack_vy(int);
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void pack_vz(int);
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void pack_fx(int);
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void pack_fy(int);
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void pack_fz(int);
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void pack_q(int);
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void pack_mux(int);
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void pack_muy(int);
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void pack_muz(int);
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void pack_mu(int);
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void pack_radius(int);
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void pack_diameter(int);
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void pack_omegax(int);
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void pack_omegay(int);
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void pack_omegaz(int);
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void pack_angmomx(int);
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void pack_angmomy(int);
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void pack_angmomz(int);
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void pack_shapex(int);
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void pack_shapey(int);
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void pack_shapez(int);
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void pack_quatw(int);
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void pack_quati(int);
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void pack_quatj(int);
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void pack_quatk(int);
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void pack_tqx(int);
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void pack_tqy(int);
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void pack_tqz(int);
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void pack_end1x(int);
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void pack_end1y(int);
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void pack_end1z(int);
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void pack_end2x(int);
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void pack_end2y(int);
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void pack_end2z(int);
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void pack_corner1x(int);
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void pack_corner1y(int);
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void pack_corner1z(int);
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void pack_corner2x(int);
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void pack_corner2y(int);
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void pack_corner2z(int);
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void pack_corner3x(int);
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void pack_corner3y(int);
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void pack_corner3z(int);
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void pack_nbonds(int);
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void pack_iname(int);
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void pack_dname(int);
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void pack_property_atom(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: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Compute property/atom for atom property that isn't allocated
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Self-explanatory.
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E: Compute property/atom floating point vector does not exist
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The command is accessing a vector added by the fix property/atom
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command, that does not exist.
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E: Compute property/atom integer vector does not exist
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The command is accessing a vector added by the fix property/atom
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command, that does not exist.
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E: Invalid keyword in compute property/atom command
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Self-explanatory.
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*/
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