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 & definitions
  35  */
  36
  37 typedef struct s_stage {
  38         u8 type;
  39         void *params;
  40         u8 executed;
  41 } t_stage;
  42
  43 #define STAGE_INSERT_ATOMS                      0x01
  44 #define STAGE_CONTINUE                          0x02
  45 #define STAGE_ANNEAL                            0x03
  46 #define STAGE_CHAATTR                           0x04
  47 #define STAGE_CHSATTR                           0x05
  48
  49 typedef struct s_mdrun {
  50         char cfile[128];                        // config file
  51
  52         u8 intalgo;                             // integration algorithm
  53         double timestep;                        // timestep
  54
  55         u8 potential;                           // potential
  56
  57         double cutoff;                          // cutoff radius
  58         t_3dvec dim;                            // simulation volume
  59         u8 pbcx;                                // periodic boundary conditions
  60         u8 pbcy;
  61         u8 pbcz;
  62
  63         int element1;                           // element 1
  64         double m1;
  65         int element2;                           // element 2
  66         double m2;
  67         double lc;                              // lattice constant
  68         int lx;                                 // amount of lc units
  69         int ly;
  70         int lz;
  71         u8 lattice;                             // type of lattice
  72
  73         u8 sattr;                               // system attributes
  74         double temperature;                     // temperature
  75         double pressure;                        // pressure
  76         double p_tau;                           // pressure tau
  77         double t_tau;                           // temperature tau
  78         double dp;                              // delta p fpr pctrl
  79         double dt;                              // delta t for tctrl
  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 aattr;
 112 } t_insert_atoms_params;
 113
 114 #define INS_TOTAL                               0x01
 115 #define INS_REGION                              0x02
 116
 117 typedef struct s_continue_params {
 118         int runs;
 119 } t_continue_params;
 120
 121 typedef struct s_anneal_params {
 122         int runs;
 123         int count;
 124         double dt;
 125 } t_anneal_params;
 126
 127 typedef struct s_chaattr_params {
 128         u8 type;
 129         double x0,y0,z0;
 130         double x1,y1,z1;
 131         int element;
 132         u8 attr;
 133 } t_chaattr_params;
 134
 135 #define CHAATTR_TOTALV                          0x01
 136 #define CHAATTR_REGION                          0x02
 137 #define CHAATTR_ELEMENT                         0x04
 138
 139 typedef struct s_chsattr_params {
 140         u8 type;
 141         double tau;
 142         u8 ctrl;
 143         double delta;
 144 } t_chsattr_params;
 145
 146 #define CHSATTR_PCTRL                           0x01
 147 #define CHSATTR_TCTRL                           0x02
 148 #define CHSATTR_PRELAX                          0x04
 149 #define CHSATTR_TRELAX                          0x08
 150 #define CHSATTR_AVGRST                          0x10
 151
 152 /*
 153  * function prototypes
 154  */
 155
 156
 157 #endif