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_CONTINUE 0x02
47 #define STAGE_ANNEAL 0x03
48 #define STAGE_CHAATTR 0x04
49 #define STAGE_CHSATTR 0x05
51 typedef struct s_mdrun {
52 char cfile[128]; // config file
54 char continue_file[128]; // moldyn save file to continue
56 u8 intalgo; // integration algorithm
57 double timestep; // timestep
59 u8 potential; // potential
60 double cutoff; // cutoff radius
61 double nnd; // next neighbour distance
63 t_3dvec dim; // simulation volume
64 u8 pbcx; // periodic boundary conditions
68 int element1; // element 1
70 int element2; // element 2
72 double lc; // lattice constant
73 int lx; // amount of lc units
76 u8 lattice; // type of lattice
78 u8 sattr; // system attributes
79 double temperature; // temperature
80 double pressure; // pressure
83 int relax_steps; // amount of relaxation steps
85 int prerun; // amount of loops in first run
94 int avgskip; // average skip
95 char sdir[128]; // save root
97 t_list stage; // stages
98 int s_cnt; // stage counter
101 #define SATTR_PRELAX 0x01
102 #define SATTR_TRELAX 0x02
103 #define SATTR_AVGRST 0x04
105 typedef struct s_displace_atom_params {
108 } t_displace_atom_params;
110 typedef struct s_insert_atoms_params {
112 double x0,y0,z0,x1,y1,z1;
120 } t_insert_atoms_params;
122 #define INS_TOTAL 0x01
123 #define INS_REGION 0x02
126 typedef struct s_continue_params {
130 typedef struct s_anneal_params {
136 typedef struct s_chaattr_params {
144 #define CHAATTR_TOTALV 0x01
145 #define CHAATTR_REGION 0x02
146 #define CHAATTR_ELEMENT 0x04
148 typedef struct s_chsattr_params {
158 #define CHSATTR_PCTRL 0x01
159 #define CHSATTR_TCTRL 0x02
160 #define CHSATTR_PRELAX 0x04
161 #define CHSATTR_TRELAX 0x08
162 #define CHSATTR_AVGRST 0x10
163 #define CHSATTR_RSTEPS 0x20
166 * function prototypes