2 * mdrun.h - mdrun header file
4 * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
11 #include <sys/types.h>
18 /* main molecular dynamics api */
25 #include "list/list.h"
28 #include "potentials/harmonic_oscillator.h"
29 #include "potentials/lennard_jones.h"
30 #include "potentials/albe.h"
32 #include "potentials/tersoff_orig.h"
34 #include "potentials/tersoff.h"
38 * datatypes & definitions
41 typedef struct s_stage {
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
53 typedef struct s_mdrun {
54 char cfile[128]; // config file
56 u8 intalgo; // integration algorithm
57 double timestep; // timestep
59 u8 potential; // potential
61 double cutoff; // cutoff radius
62 t_3dvec dim; // simulation volume
63 u8 pbcx; // periodic boundary conditions
67 int element1; // element 1
69 int element2; // element 2
71 double lc; // lattice constant
72 int lx; // amount of lc units
75 u8 lattice; // type of lattice
77 u8 sattr; // system attributes
78 double temperature; // temperature
79 double pressure; // pressure
82 int relax_steps; // amount of relaxation steps
84 int prerun; // amount of loops in first run
93 int avgskip; // average skip
94 char sdir[128]; // save root
96 t_list stage; // stages
97 int s_cnt; // stage counter
100 #define SATTR_PRELAX 0x01
101 #define SATTR_TRELAX 0x02
102 #define SATTR_AVGRST 0x04
104 typedef struct s_insert_atoms_params {
106 double x0,y0,z0,x1,y1,z1;
114 } t_insert_atoms_params;
116 #define INS_TOTAL 0x01
117 #define INS_REGION 0x02
119 typedef struct s_continue_params {
123 typedef struct s_anneal_params {
129 typedef struct s_chaattr_params {
137 #define CHAATTR_TOTALV 0x01
138 #define CHAATTR_REGION 0x02
139 #define CHAATTR_ELEMENT 0x04
141 typedef struct s_chsattr_params {
151 #define CHSATTR_PCTRL 0x01
152 #define CHSATTR_TCTRL 0x02
153 #define CHSATTR_PRELAX 0x04
154 #define CHSATTR_TRELAX 0x08
155 #define CHSATTR_AVGRST 0x10
156 #define CHSATTR_RSTEPS 0x20
159 * function prototypes