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 #include <unistd.h>
  15
  16 #include <math.h>
  17
  18 /* main molecular dynamics api */
  19 #include "moldyn.h"
  20
  21 /* list api */
  22 #include "list/list.h"
  23
  24 /* potentials */
  25 #include "potentials/harmonic_oscillator.h"
  26 #include "potentials/lennard_jones.h"
  27 #include "potentials/albe.h"
  28 #ifdef TERSOFF_ORIG
  29 #include "potentials/tersoff_orig.h"
  30 #else
  31 #include "potentials/tersoff.h"
  32 #endif
  33
  34 /*
  35  * datatypes & definitions
  36  */
  37
  38 typedef struct s_stage {
  39         u8 type;
  40         void *params;
  41         u8 executed;
  42 } t_stage;
  43
  44 #define STAGE_INSERT_ATOMS                      0x01
  45 #define STAGE_CONTINUE                          0x02
  46 #define STAGE_ANNEAL                            0x03
  47 #define STAGE_CHAATTR                           0x04
  48 #define STAGE_CHSATTR                           0x05
  49
  50 typedef struct s_mdrun {
  51         char cfile[128];                        // config file
  52
  53         u8 intalgo;                             // integration algorithm
  54         double timestep;                        // timestep
  55
  56         u8 potential;                           // potential
  57         double cutoff;                          // cutoff radius
  58         double nnd;                             // next neighbour distance
  59
  60         t_3dvec dim;                            // simulation volume
  61         u8 pbcx;                                // periodic boundary conditions
  62         u8 pbcy;
  63         u8 pbcz;
  64
  65         int element1;                           // element 1
  66         double m1;
  67         int element2;                           // element 2
  68         double m2;
  69         double lc;                              // lattice constant
  70         int lx;                                 // amount of lc units
  71         int ly;
  72         int lz;
  73         u8 lattice;                             // type of lattice
  74
  75         u8 sattr;                               // system attributes
  76         double temperature;                     // temperature
  77         double pressure;                        // pressure
  78         double dp;
  79         double dt;
  80         int relax_steps;                        // amount of relaxation steps
  81
  82         int prerun;                             // amount of loops in first run
  83
  84         int elog;                               // logging
  85         int tlog;
  86         int plog;
  87         int vlog;
  88         int save;
  89         int visualize;
  90         u8 vis;
  91         int avgskip;                            // average skip
  92         char sdir[128];                         // save root
  93
  94         t_list stage;                           // stages
  95         int s_cnt;                              // stage counter
  96 } t_mdrun;
  97
  98 #define SATTR_PRELAX                            0x01
  99 #define SATTR_TRELAX                            0x02
 100 #define SATTR_AVGRST                            0x04
 101
 102 typedef struct s_insert_atoms_params {
 103         u8 type;
 104         double x0,y0,z0,x1,y1,z1;
 105         double cr;
 106         int ins_steps;
 107         int cnt_steps;
 108         int ins_atoms;
 109         int element;
 110         u8 brand;
 111         u8 attr;
 112 } t_insert_atoms_params;
 113
 114 #define INS_TOTAL                               0x01
 115 #define INS_REGION                              0x02
 116 #define INS_POS                                 0x03
 117
 118 typedef struct s_continue_params {
 119         int runs;
 120 } t_continue_params;
 121
 122 typedef struct s_anneal_params {
 123         int runs;
 124         int count;
 125         double dt;
 126 } t_anneal_params;
 127
 128 typedef struct s_chaattr_params {
 129         u8 type;
 130         double x0,y0,z0;
 131         double x1,y1,z1;
 132         int element;
 133         u8 attr;
 134 } t_chaattr_params;
 135
 136 #define CHAATTR_TOTALV                          0x01
 137 #define CHAATTR_REGION                          0x02
 138 #define CHAATTR_ELEMENT                         0x04
 139
 140 typedef struct s_chsattr_params {
 141         u8 type;
 142         double ttau;
 143         double ptau;
 144         double dt;
 145         double dp;
 146         int rsteps;
 147         u8 avgrst;
 148 } t_chsattr_params;
 149
 150 #define CHSATTR_PCTRL                           0x01
 151 #define CHSATTR_TCTRL                           0x02
 152 #define CHSATTR_PRELAX                          0x04
 153 #define CHSATTR_TRELAX                          0x08
 154 #define CHSATTR_AVGRST                          0x10
 155 #define CHSATTR_RSTEPS                          0x20
 156
 157 /*
 158  * function prototypes
 159  */
 160
 161
 162 #endif