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
54 typedef struct s_mdrun {
55 char cfile[128]; // config file
57 char continue_file[128]; // moldyn save file to continue
59 u8 intalgo; // integration algorithm
60 double timestep; // timestep
62 u8 potential; // potential
63 double cutoff; // cutoff radius
64 double nnd; // next neighbour distance
66 t_3dvec dim; // simulation volume
67 u8 pbcx; // periodic boundary conditions
71 int element1; // element 1
73 int element2; // element 2
75 double lc; // lattice constant
76 int lx; // amount of lc units
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_insert_atoms_params {
115 double x0,y0,z0,x1,y1,z1;
123 } t_insert_atoms_params;
125 typedef struct s_insert_mixed_atoms_params {
136 } t_insert_mixed_atoms_params;
138 #define INS_TOTAL 0x01
139 #define INS_REGION 0x02
142 typedef struct s_continue_params {
146 typedef struct s_anneal_params {
153 typedef struct s_chaattr_params {
161 #define CHAATTR_TOTALV 0x01
162 #define CHAATTR_REGION 0x02
163 #define CHAATTR_ELEMENT 0x04
165 typedef struct s_chsattr_params {
175 #define CHSATTR_PCTRL 0x01
176 #define CHSATTR_TCTRL 0x02
177 #define CHSATTR_PRELAX 0x04
178 #define CHSATTR_TRELAX 0x08
179 #define CHSATTR_AVGRST 0x10
180 #define CHSATTR_RSTEPS 0x20
182 typedef struct s_set_temp_params {
187 #define SET_TEMP_CURRENT 0x01
188 #define SET_TEMP_VALUE 0x02
190 typedef struct s_set_timestep_params {
192 } t_set_timestep_params;
195 * function prototypes