mdrun.h

   1 /*
   2  * mdrun.h - mdrun header file
   3  *
   4  * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
   5  *
   6  */
   7
   8 #ifndef MDRUN_H
   9 #define MDRUN_H
  10
  11 #include <sys/types.h>
  12 #include <sys/stat.h>
  13 #include <fcntl.h>
  14
  15 #include <math.h>
  16
  17 /* main molecular dynamics api */
  18 #include "moldyn.h"
  19
  20 /* list api */
  21 #include "list/list.h"
  22
  23 /* potentials */
  24 #include "potentials/harmonic_oscillator.h"
  25 #include "potentials/lennard_jones.h"
  26 #include "potentials/albe.h"
  27 #ifdef TERSOFF_ORIG
  28 #include "potentials/tersoff_orig.h"
  29 #else
  30 #include "potentials/tersoff.h"
  31 #endif
  32
  33 /*
  34  * datatypes
  35  */
  36
  37 typedef struct s_stage {
  38         u8 type;
  39         u8 attr;
  40         int runs;
  41 } t_stage;
  42
  43 typedef struct s_mdrun {
  44         char cfile[128];                        // config file
  45         u8 intalgo;                             // integration algorithm
  46         double timestep;                        // timestep
  47         u8 potential;                           // potential
  48         double cutoff;                          // cutoff radius
  49         t_3dvec dim;                            // simulation volume
  50         u8 pbcx;                                // periodic boundary conditions
  51         u8 pbcy;
  52         u8 pbcz;
  53         int element1;                           // element 1
  54         double m1;
  55         int element2;                           // element 2
  56         double m2;
  57         double lc;                              // lattice constant
  58         int lx;                                 // amount of lc units
  59         int ly;
  60         int lz;
  61         u8 aattrib;                             // atom attributes
  62         u8 lattice;                             // type of lattice
  63         double temperature;                     // temperature
  64         double pressure;                        // pressure
  65         double p_tau;                           // pressure tau
  66         double t_tau;                           // temperature tau
  67         int prerun;                             // amount of loops in first run
  68         int elog;                               // logging
  69         int tlog;
  70         int plog;
  71         int vlog;
  72         int save;
  73         int visualize;
  74         u8 vis;
  75         int avgskip;                            // average skip
  76         char sdir[128];                         // save root
  77         t_list stage;                           // list of stages
  78 } t_mdrun;
  79
  80 /*
  81  * function prototypes
  82  */
  83
  84
  85 #endif