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 /* elements */
  22 #include "pse.h"
  23
  24 /* list api */
  25 #include "list/list.h"
  26
  27 /* potentials */
  28 #include "potentials/harmonic_oscillator.h"
  29 #include "potentials/lennard_jones.h"
  30 #include "potentials/albe.h"
  31 #ifdef TERSOFF_ORIG
  32 #include "potentials/tersoff_orig.h"
  33 #else
  34 #include "potentials/tersoff.h"
  35 #endif
  36
  37 /*
  38  * datatypes & definitions
  39  */
  40
  41 typedef struct s_stage {
  42         u8 type;
  43         void *params;
  44         u8 executed;
  45 } t_stage;
  46
  47 #define STAGE_INSERT_ATOMS                      0x01
  48 #define STAGE_CONTINUE                          0x02
  49 #define STAGE_ANNEAL                            0x03
  50 #define STAGE_CHAATTR                           0x04
  51 #define STAGE_CHSATTR                           0x05
  52
  53 typedef struct s_mdrun {
  54         char cfile[128];                        // config file
  55
  56         u8 intalgo;                             // integration algorithm
  57         double timestep;                        // timestep
  58
  59         u8 potential;                           // potential
  60         double cutoff;                          // cutoff radius
  61         double nnd;                             // next neighbour distance
  62
  63         t_3dvec dim;                            // simulation volume
  64         u8 pbcx;                                // periodic boundary conditions
  65         u8 pbcy;
  66         u8 pbcz;
  67
  68         int element1;                           // element 1
  69         double m1;
  70         int element2;                           // element 2
  71         double m2;
  72         double lc;                              // lattice constant
  73         int lx;                                 // amount of lc units
  74         int ly;
  75         int lz;
  76         u8 lattice;                             // type of lattice
  77
  78         u8 sattr;                               // system attributes
  79         double temperature;                     // temperature
  80         double pressure;                        // pressure
  81         double dp;
  82         double dt;
  83         int relax_steps;                        // amount of relaxation steps
  84
  85         int prerun;                             // amount of loops in first run
  86
  87         int elog;                               // logging
  88         int tlog;
  89         int plog;
  90         int vlog;
  91         int save;
  92         int visualize;
  93         u8 vis;
  94         int avgskip;                            // average skip
  95         char sdir[128];                         // save root
  96
  97         t_list stage;                           // stages
  98         int s_cnt;                              // stage counter
  99 } t_mdrun;
 100
 101 #define SATTR_PRELAX                            0x01
 102 #define SATTR_TRELAX                            0x02
 103 #define SATTR_AVGRST                            0x04
 104
 105 typedef struct s_insert_atoms_params {
 106         u8 type;
 107         double x0,y0,z0,x1,y1,z1;
 108         double cr;
 109         int ins_steps;
 110         int cnt_steps;
 111         int ins_atoms;
 112         int element;
 113         u8 brand;
 114         u8 attr;
 115 } t_insert_atoms_params;
 116
 117 #define INS_TOTAL                               0x01
 118 #define INS_REGION                              0x02
 119 #define INS_POS                                 0x03
 120
 121 typedef struct s_continue_params {
 122         int runs;
 123 } t_continue_params;
 124
 125 typedef struct s_anneal_params {
 126         int runs;
 127         int count;
 128         double dt;
 129 } t_anneal_params;
 130
 131 typedef struct s_chaattr_params {
 132         u8 type;
 133         double x0,y0,z0;
 134         double x1,y1,z1;
 135         int element;
 136         u8 attr;
 137 } t_chaattr_params;
 138
 139 #define CHAATTR_TOTALV                          0x01
 140 #define CHAATTR_REGION                          0x02
 141 #define CHAATTR_ELEMENT                         0x04
 142
 143 typedef struct s_chsattr_params {
 144         u8 type;
 145         double ttau;
 146         double ptau;
 147         double dt;
 148         double dp;
 149         int rsteps;
 150         u8 avgrst;
 151 } t_chsattr_params;
 152
 153 #define CHSATTR_PCTRL                           0x01
 154 #define CHSATTR_TCTRL                           0x02
 155 #define CHSATTR_PRELAX                          0x04
 156 #define CHSATTR_TRELAX                          0x08
 157 #define CHSATTR_AVGRST                          0x10
 158 #define CHSATTR_RSTEPS                          0x20
 159
 160 /*
 161  * function prototypes
 162  */
 163
 164
 165 #endif