/usr/include/liggghts/fix_move.h is in libliggghts-dev 2.3.8-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 | /* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(move,FixMove)
#else
#ifndef LMP_FIX_MOVE_H
#define LMP_FIX_MOVE_H
#include "stdio.h"
#include "fix.h"
namespace LAMMPS_NS {
class FixMove : public Fix {
public:
FixMove(class LAMMPS *, int, char **);
~FixMove();
int setmask();
void init();
void initial_integrate(int);
void final_integrate();
void initial_integrate_respa(int, int, int);
void final_integrate_respa(int, int);
double memory_usage();
void write_restart(FILE *);
void restart(char *);
void grow_arrays(int);
void copy_arrays(int, int);
void set_arrays(int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int maxsize_restart();
int size_restart(int);
void reset_dt();
private:
char *xvarstr,*yvarstr,*zvarstr,*vxvarstr,*vyvarstr,*vzvarstr;
int mstyle;
int vxflag,vyflag,vzflag,axflag,ayflag,azflag;
double vx,vy,vz,ax,ay,az;
double period,omega_rotate;
double point[3],axis[3],runit[3];
double dt,dtv,dtf;
int xvar,yvar,zvar,vxvar,vyvar,vzvar;
int xvarstyle,yvarstyle,zvarstyle,vxvarstyle,vyvarstyle,vzvarstyle;
int omega_flag,nlevels_respa;
int time_origin;
double **xoriginal; // original coords of atoms
int displaceflag,velocityflag;
int maxatom;
double **displace,**velocity;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Fix move cannot set linear z motion for 2d problem
Self-explanatory.
E: Fix move cannot set wiggle z motion for 2d problem
Self-explanatory.
E: Fix move cannot rotate aroung non z-axis for 2d problem
Self-explanatory.
E: Fix move cannot define z or vz variable for 2d problem
Self-explanatory.
W: Fix move does not update angular momentum
Atoms store this quantity, but fix move does not (yet) update it.
W: Fix move does not update quaternions
Atoms store this quantity, but fix move does not (yet) update it.
E: Use of fix move with undefined lattice
Must use lattice command with fix move command if units option is
set to lattice.
E: Fix move cannot have 0 length rotation vector
Self-explanatory.
E: Variable name for fix move does not exist
Self-explanatory.
E: Variable for fix move is invalid style
Only equal-style variables can be used.
E: Cannot add atoms to fix move variable
Atoms can not be added afterwards to this fix option.
E: Resetting timestep is not allowed with fix move
This is because fix move is moving atoms based on elapsed time.
*/
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