forked from lijiext/lammps
73 lines
2.0 KiB
C++
73 lines
2.0 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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#ifdef FIX_CLASS
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FixStyle(rigid/nvt,FixRigidNVT)
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#else
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#ifndef LMP_FIX_RIGID_NVT_H
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#define LMP_FIX_RIGID_NVT_H
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#include "fix_rigid.h"
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namespace LAMMPS_NS {
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class FixRigidNVT : public FixRigid {
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public:
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FixRigidNVT(class LAMMPS *, int, char **);
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~FixRigidNVT();
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void init();
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void setup(int);
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void initial_integrate(int);
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void final_integrate();
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void write_restart(FILE *);
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void restart(char *);
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void reset_target(double);
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private:
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double **conjqm; // conjugate quaternion momentum
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double boltz; // boltzman constant
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double t_target;
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int nf_t,nf_r; // trans/rot degrees of freedom
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double *w,*wdti1,*wdti2,*wdti4; // Yoshida-Suzuki coefficients
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double *q_t,*q_r; // trans/rot thermostat masses
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double *eta_t,*eta_r; // trans/rot thermostat positions
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double *eta_dot_t,*eta_dot_r; // trans/rot thermostat velocities
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double *f_eta_t,*f_eta_r; // trans/rot thermostat forces
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void update_nhcp(double, double);
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inline double maclaurin_series(double);
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void allocate_chain();
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void allocate_order();
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void deallocate_chain();
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void deallocate_order();
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};
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inline double FixRigidNVT::maclaurin_series(double x)
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{
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double x2,x4;
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x2 = x * x;
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x4 = x2 * x2;
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return (1.0 + (1.0/6.0) * x2 + (1.0/120.0) * x4 + (1.0/5040.0) * x2 * x4 +
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(1.0/362880.0) * x4 * x4);
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}
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}
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#endif
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#endif
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