94 lines
2.3 KiB
C++
94 lines
2.3 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, 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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// clang-format off
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ComputeStyle(temp/profile,ComputeTempProfile);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_TEMP_PROFILE_H
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#define LMP_COMPUTE_TEMP_PROFILE_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeTempProfile : public Compute {
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public:
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ComputeTempProfile(class LAMMPS *, int, char **);
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~ComputeTempProfile();
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void init();
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void setup();
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double compute_scalar();
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void compute_vector();
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void compute_array();
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void remove_bias(int, double *);
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void remove_bias_thr(int, double *, double *);
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void remove_bias_all();
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void restore_bias(int, double *);
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void restore_bias_thr(int, double *, double *);
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void restore_bias_all();
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double memory_usage();
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private:
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int xflag, yflag, zflag, ncount, outflag;
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int nbinx, nbiny, nbinz, nbins;
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int ivx, ivy, ivz;
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double tfactor;
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int box_change, triclinic;
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int *periodicity;
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double *boxlo, *boxhi, *prd;
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double invdelta[3];
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int maxatom;
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int *bin;
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double **vbin, **binave;
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double *tbin, *tbinall;
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void dof_compute();
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void bin_average();
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void bin_setup();
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void bin_assign();
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};
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} // namespace LAMMPS_NS
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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 temp/profile cannot use vz for 2d systemx
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Self-explanatory.
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E: Compute temp/profile cannot bin z for 2d systems
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Self-explanatory.
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E: Temperature compute degrees of freedom < 0
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This should not happen if you are calculating the temperature
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on a valid set of atoms.
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*/
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