90 lines
2.3 KiB
C++
90 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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/* ----------------------------------------------------------------------
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Contributing author: Shifeng Ke (Zhejiang University)
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------------------------------------------------------------------------- */
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#ifdef COMPUTE_CLASS
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// clang-format off
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ComputeStyle(fep/ta,ComputeFEPTA);
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// clang-format on
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#else
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#ifndef COMPUTE_FEP_TA_H
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#define COMPUTE_FEP_TA_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeFEPTA : public Compute {
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public:
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ComputeFEPTA(class LAMMPS *, int, char **); // compute ID groupID fep/ta temp xy/xz/yz scale_factor
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~ComputeFEPTA() override;
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void init() override;
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void compute_vector() override;
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private:
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int tailflag;
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int fepinitflag;
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int eflag, vflag;
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double temp_fep;
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double scale_factor;
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int tan_axis1, tan_axis2, norm_axis;
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double boxlo_orig[3], boxhi_orig[3];
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double area_orig;
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int nmax;
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double **x_orig;
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double **f_orig;
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double eng_vdwl_orig, eng_coul_orig;
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double eng_bond_orig, eng_angle_orig, eng_dihedral_orig, eng_improper_orig;
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double pvirial_orig[6];
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double *peatom_orig, **pvatom_orig;
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double energy_orig;
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double kvirial_orig[6];
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double *keatom_orig, **kvatom_orig;
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class Fix *fixgpu;
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double compute_pe();
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void change_box();
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void backup_box();
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void restore_box();
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void allocate_storage();
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void deallocate_storage();
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void backup_xfev();
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void restore_xfev();
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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: Cannot compute fep/ta in 2d simulation
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Self-explanatory.
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*/
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