126 lines
3.0 KiB
C++
126 lines
3.0 KiB
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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/*------------------------------------------------------------------------
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Contributing Authors : Germain Clavier (UCA)
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--------------------------------------------------------------------------*/
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#ifdef COMPUTE_CLASS
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ComputeStyle(born,ComputeBorn)
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#else
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#ifndef LMP_COMPUTE_BORN_H
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#define LMP_COMPUTE_BORN_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeBorn : public Compute {
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public:
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ComputeBorn(class LAMMPS *, int, char **);
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virtual ~ComputeBorn();
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void init();
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void init_list(int, class NeighList *);
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void compute_vector();
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private:
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void compute_pairs();
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void compute_bonds();
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void compute_angles();
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void compute_dihedrals();
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void compute_impropers();
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int me,nvalues;
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int *which;
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int pairflag, bondflag, angleflag;
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int dihedflag, impflag;
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int const albe[21][2] = {
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{0,0}, // C11
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{1,1}, // C22
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{2,2}, // C33
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{1,2}, // C44
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{0,2}, // C55
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{0,1}, // C66
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{0,1}, // C12
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{0,2}, // C13
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{0,3}, // C14
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{0,4}, // C15
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{0,5}, // C16
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{1,2}, // C23
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{1,3}, // C24
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{1,4}, // C25
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{1,5}, // C26
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{2,3}, // C34
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{2,4}, // C35
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{2,5}, // C36
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{3,4}, // C45
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{3,5}, // C46
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{4,5} // C56
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};
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int const albemunu[21][4] = {
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{0,0,0,0}, // C11
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{1,1,1,1}, // C22
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{2,2,2,2}, // C33
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{1,2,1,2}, // C44
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{0,2,0,2}, // C55
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{0,1,0,1}, // C66
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{0,0,1,1}, // C12
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{0,0,2,2}, // C13
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{0,0,1,2}, // C14
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{0,0,0,2}, // C15
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{0,0,0,1}, // C16
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{1,1,2,2}, // C23
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{1,1,1,2}, // C24
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{1,1,0,2}, // C25
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{1,1,0,1}, // C26
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{2,2,1,2}, // C34
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{2,2,0,2}, // C35
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{2,2,0,1}, // C36
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{1,2,0,2}, // C45
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{1,2,0,1}, // C46
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{0,1,0,2} // C56
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};
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double *values_local,*values_global;
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double pos,pos1,dt,nktv2p,ftm2v;
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class NeighList *list;
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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: ... style does not support compute born
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Some component of the force field (pair, bond, angle...) does not provide
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a function to return the Born term contribution.
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*/
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