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 */
22 #include "list/list.h"
25 #include "potentials/harmonic_oscillator.h"
26 #include "potentials/lennard_jones.h"
27 #include "potentials/albe.h"
29 #include "potentials/tersoff_orig.h"
31 #include "potentials/tersoff.h"
35 * datatypes & definitions
38 typedef struct s_stage {
44 #define STAGE_DISPLACE_ATOM 0x00
45 #define STAGE_INSERT_ATOMS 0x01
46 #define STAGE_INSERT_MIXED_ATOMS 0x02
47 #define STAGE_CONTINUE 0x03
48 #define STAGE_ANNEAL 0x04
49 #define STAGE_CHAATTR 0x05
50 #define STAGE_CHSATTR 0x06
51 #define STAGE_SET_TEMP 0x07
52 #define STAGE_SET_TIMESTEP 0x08
53 #define STAGE_FILL 0x09
54 #define STAGE_THERMAL_INIT 0x10
55 #define STAGE_DEL_ATOMS 0x11
56 #define STAGE_MODIFY_ATOMS 0x12
58 typedef struct s_mdrun {
59 char cfile[128]; // config file
61 char continue_file[128]; // moldyn save file to continue
63 u8 intalgo; // integration algorithm
64 double timestep; // timestep
66 u8 potential; // potential
67 double cutoff; // cutoff radius
68 double nnd; // next neighbour distance
70 t_3dvec dim; // simulation volume
71 u8 pbcx; // periodic boundary conditions
75 int element1; // element 1
76 int element2; // element 2
78 double lc; // lattice constant
79 u8 lattice; // type of lattice
81 u8 sattr; // system attributes
82 double temperature; // temperature
83 double pressure; // pressure
86 int relax_steps; // amount of relaxation steps
88 int prerun; // amount of loops in first run
97 int avgskip; // average skip
98 char sdir[128]; // save root
100 t_list stage; // stages
101 int s_cnt; // stage counter
104 #define SATTR_PRELAX 0x01
105 #define SATTR_TRELAX 0x02
106 #define SATTR_AVGRST 0x04
108 typedef struct s_displace_atom_params {
111 } t_displace_atom_params;
113 typedef struct s_del_atoms_params {
116 } t_del_atoms_params;
118 typedef struct s_modify_aoms_params {
122 } t_modify_atoms_params;
124 typedef struct s_insert_atoms_params {
126 double x0,y0,z0,x1,y1,z1;
134 } t_insert_atoms_params;
136 typedef struct s_insert_mixed_atoms_params {
147 } t_insert_mixed_atoms_params;
149 #define INS_TOTAL 0x01
150 #define INS_RECT 0x02
151 #define INS_SPHERE 0x03
154 typedef struct s_continue_params {
158 typedef struct s_anneal_params {
165 typedef struct s_chaattr_params {
173 #define CHAATTR_TOTALV 0x01
174 #define CHAATTR_REGION 0x02
175 #define CHAATTR_ELEMENT 0x04
177 typedef struct s_chsattr_params {
187 #define CHSATTR_PCTRL 0x01
188 #define CHSATTR_TCTRL 0x02
189 #define CHSATTR_PRELAX 0x04
190 #define CHSATTR_TRELAX 0x08
191 #define CHSATTR_AVGRST 0x10
192 #define CHSATTR_RSTEPS 0x20
194 typedef struct s_set_temp_params {
199 #define SET_TEMP_CURRENT 0x01
200 #define SET_TEMP_VALUE 0x02
202 typedef struct s_set_timestep_params {
204 } t_set_timestep_params;
206 typedef struct s_fill_params {
207 double lc; // lattice constant
208 int lx; // amount of lc units
214 t_part_params p_params;
215 t_defect_params d_params;
216 t_offset_params o_params;
220 * function prototypes