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
84 u8 sattr; // system attributes
85 double temperature; // temperature
86 double pressure; // pressure
89 int relax_steps; // amount of relaxation steps
91 int prerun; // amount of loops in first run
100 int avgskip; // average skip
101 char sdir[128]; // save root
103 t_list stage; // stages
104 int s_cnt; // stage counter
107 #define SATTR_PRELAX 0x01
108 #define SATTR_TRELAX 0x02
109 #define SATTR_AVGRST 0x04
111 typedef struct s_displace_atom_params {
114 } t_displace_atom_params;
116 typedef struct s_insert_atoms_params {
118 double x0,y0,z0,x1,y1,z1;
126 } t_insert_atoms_params;
128 typedef struct s_insert_mixed_atoms_params {
139 } t_insert_mixed_atoms_params;
141 #define INS_TOTAL 0x01
142 #define INS_REGION 0x02
145 typedef struct s_continue_params {
149 typedef struct s_anneal_params {
156 typedef struct s_chaattr_params {
164 #define CHAATTR_TOTALV 0x01
165 #define CHAATTR_REGION 0x02
166 #define CHAATTR_ELEMENT 0x04
168 typedef struct s_chsattr_params {
178 #define CHSATTR_PCTRL 0x01
179 #define CHSATTR_TCTRL 0x02
180 #define CHSATTR_PRELAX 0x04
181 #define CHSATTR_TRELAX 0x08
182 #define CHSATTR_AVGRST 0x10
183 #define CHSATTR_RSTEPS 0x20
185 typedef struct s_set_temp_params {
190 #define SET_TEMP_CURRENT 0x01
191 #define SET_TEMP_VALUE 0x02
193 typedef struct s_set_timestep_params {
195 } t_set_timestep_params;
198 * function prototypes