This file is indexed.

/usr/include/liggghts/kspace.h is in libliggghts-dev 3.3.1+repack1-1ubuntu3.

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
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
/* ----------------------------------------------------------------------
    This is the

    ██╗     ██╗ ██████╗  ██████╗  ██████╗ ██╗  ██╗████████╗███████╗
    ██║     ██║██╔════╝ ██╔════╝ ██╔════╝ ██║  ██║╚══██╔══╝██╔════╝
    ██║     ██║██║  ███╗██║  ███╗██║  ███╗███████║   ██║   ███████╗
    ██║     ██║██║   ██║██║   ██║██║   ██║██╔══██║   ██║   ╚════██║
    ███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║  ██║   ██║   ███████║
    ╚══════╝╚═╝ ╚═════╝  ╚═════╝  ╚═════╝ ╚═╝  ╚═╝   ╚═╝   ╚══════╝®

    DEM simulation engine, released by
    DCS Computing Gmbh, Linz, Austria
    http://www.dcs-computing.com, office@dcs-computing.com

    LIGGGHTS® is part of CFDEM®project:
    http://www.liggghts.com | http://www.cfdem.com

    Core developer and main author:
    Christoph Kloss, christoph.kloss@dcs-computing.com

    LIGGGHTS® is open-source, distributed under the terms of the GNU Public
    License, version 2 or later. It is distributed in the hope that it will
    be useful, but WITHOUT ANY WARRANTY; without even the implied warranty
    of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have
    received a copy of the GNU General Public License along with LIGGGHTS®.
    If not, see http://www.gnu.org/licenses . See also top-level README
    and LICENSE files.

    LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH,
    the producer of the LIGGGHTS® software and the CFDEM®coupling software
    See http://www.cfdem.com/terms-trademark-policy for details.

-------------------------------------------------------------------------
    Contributing author and copyright for this file:
    This file is from LAMMPS
    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.
------------------------------------------------------------------------- */

#ifndef LMP_KSPACE_H
#define LMP_KSPACE_H

#include "pointers.h"

#ifdef FFT_SINGLE
typedef float FFT_SCALAR;
#define MPI_FFT_SCALAR MPI_FLOAT
#else
typedef double FFT_SCALAR;
#define MPI_FFT_SCALAR MPI_DOUBLE
#endif

namespace LAMMPS_NS {

class KSpace : protected Pointers {
  friend class ThrOMP;
  friend class FixOMP;
 public:
  double energy;                 // accumulated energies
  double energy_1,energy_6;
  double virial[6];              // accumlated virial
  double *eatom,**vatom;         // accumulated per-atom energy/virial
  double e2group;                // accumulated group-group energy
  double f2group[3];             // accumulated group-group force
  int triclinic_support;         // 1 if supports triclinic geometries

  int ewaldflag;                 // 1 if a Ewald solver
  int pppmflag;                  // 1 if a PPPM solver
  int msmflag;                   // 1 if a MSM solver
  int dispersionflag;            // 1 if a LJ/dispersion solver
  int tip4pflag;                 // 1 if a TIP4P solver
  int dipoleflag;                // 1 if a dipole solver
  int differentiation_flag;
  int slabflag;
  double slab_volfactor;

  int order,order_6,order_allocated;
  double accuracy;                  // accuracy of KSpace solver (force units)
  double accuracy_absolute;         // user-specifed accuracy in force units
  double accuracy_relative;         // user-specified dimensionless accuracy
                                    // accurary = acc_rel * two_charge_force
  double two_charge_force;          // force in user units of two point
                                    // charges separated by 1 Angstrom

  double g_ewald,g_ewald_6;
  int nx_pppm,ny_pppm,nz_pppm;           // global FFT grid for Coulombics
  int nx_pppm_6,ny_pppm_6,nz_pppm_6;     // global FFT grid for dispersion
  int nx_msm_max,ny_msm_max,nz_msm_max;

  int group_group_enable;         // 1 if style supports group/group calculation

  unsigned int datamask;
  unsigned int datamask_ext;

  int compute_flag;               // 0 if skip compute()
  int fftbench;                   // 0 if skip FFT timing

  int stagger_flag;               // 1 if using staggered PPPM grids

  KSpace(class LAMMPS *, int, char **);
  virtual ~KSpace();
  void triclinic_check();
  void modify_params(int, char **);
  void *extract(const char *);
  void compute_dummy(int, int);

  // triclinic

  void x2lamdaT(double *, double *);
  void lamda2xT(double *, double *);
  void lamda2xvector(double *, double *);
  void kspacebbox(double, double *);

  // general child-class methods

  virtual void init() = 0;
  virtual void setup() = 0;
  virtual void setup_grid() {};
  virtual void compute(int, int) = 0;
  virtual void compute_group_group(int, int, int) {};

  virtual void pack_forward(int, FFT_SCALAR *, int, int *) {};
  virtual void unpack_forward(int, FFT_SCALAR *, int, int *) {};
  virtual void pack_reverse(int, FFT_SCALAR *, int, int *) {};
  virtual void unpack_reverse(int, FFT_SCALAR *, int, int *) {};

  virtual int timing(int, double &, double &) {return 0;}
  virtual int timing_1d(int, double &) {return 0;}
  virtual int timing_3d(int, double &) {return 0;}
  virtual double memory_usage() {return 0.0;}

/* ----------------------------------------------------------------------
   compute gamma for MSM and pair styles
   see Eq 4 from Parallel Computing 35 (2009) 164–177
------------------------------------------------------------------------- */

  double gamma(const double &rho) const {
    if (rho <= 1.0) {
      const int split_order = order/2;
      const double rho2 = rho*rho;
      double g = gcons[split_order][0];
      double rho_n = rho2;
      for (int n=1; n<=split_order; n++) {
        g += gcons[split_order][n]*rho_n;
        rho_n *= rho2;
      }
      return g;
    } else
      return (1.0/rho);
  }

/* ----------------------------------------------------------------------
   compute the derivative of gamma for MSM and pair styles
   see Eq 4 from Parallel Computing 35 (2009) 164-177
------------------------------------------------------------------------- */

  double dgamma(const double &rho) const {
    if (rho <= 1.0) {
      const int split_order = order/2;
      const double rho2 = rho*rho;
      double dg = dgcons[split_order][0]*rho;
      double rho_n = rho*rho2;
      for (int n=1; n<split_order; n++) {
        dg += dgcons[split_order][n]*rho_n;
        rho_n *= rho2;
      }
      return dg;
    } else
      return (-1.0/rho/rho);
  }

  double **get_gcons() { return gcons; }
  double **get_dgcons() { return dgcons; }

 protected:
  int gridflag,gridflag_6;
  int gewaldflag,gewaldflag_6;
  int minorder,overlap_allowed;
  int adjust_cutoff_flag;
  int suffix_flag;                  // suffix compatibility flag
  double scale;
  double **gcons,**dgcons;          // accumulated per-atom energy/virial

  int evflag,evflag_atom;
  int eflag_either,eflag_global,eflag_atom;
  int vflag_either,vflag_global,vflag_atom;
  int maxeatom,maxvatom;

  int kewaldflag;                   // 1 if kspace range set for Ewald sum
  int kx_ewald,ky_ewald,kz_ewald;   // kspace settings for Ewald sum

  void pair_check();
  void ev_setup(int, int);
  double estimate_table_accuracy(double, double);
};

}

#endif

/* ERROR/WARNING messages:

E: KSpace style does not yet support triclinic geometries

UNDOCUMENTED

E: KSpace solver requires a pair style

No pair style is defined.

E: KSpace style is incompatible with Pair style

Setting a kspace style requires that a pair style with a long-range
Coulombic or dispersion component be used.

W: For better accuracy use 'pair_modify table 0'

The user-specified force accuracy cannot be achieved unless the table
feature is disabled by using 'pair_modify table 0'.

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: Bad kspace_modify slab parameter

Kspace_modify value for the slab/volume keyword must be >= 2.0.

E: Bad kspace_modify kmax/ewald parameter

Kspace_modify values for the kmax/ewald keyword must be integers > 0

W: Kspace_modify slab param < 2.0 may cause unphysical behavior

The kspace_modify slab parameter should be larger to insure periodic
grids padded with empty space do not overlap.

*/