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 u8 intalgo; // integration algorithm
55 double timestep; // timestep
57 u8 potential; // potential
58 double cutoff; // cutoff radius
59 double nnd; // next neighbour distance
61 t_3dvec dim; // simulation volume
62 u8 pbcx; // periodic boundary conditions
66 int element1; // element 1
68 int element2; // element 2
70 double lc; // lattice constant
71 int lx; // amount of lc units
74 u8 lattice; // type of lattice
76 u8 sattr; // system attributes
77 double temperature; // temperature
78 double pressure; // pressure
81 int relax_steps; // amount of relaxation steps
83 int prerun; // amount of loops in first run
92 int avgskip; // average skip
93 char sdir[128]; // save root
95 t_list stage; // stages
96 int s_cnt; // stage counter
99 #define SATTR_PRELAX 0x01
100 #define SATTR_TRELAX 0x02
101 #define SATTR_AVGRST 0x04
103 typedef struct s_displace_atom_params {
106 } t_displace_atom_params;
108 typedef struct s_insert_atoms_params {
110 double x0,y0,z0,x1,y1,z1;
118 } t_insert_atoms_params;
120 #define INS_TOTAL 0x01
121 #define INS_REGION 0x02
124 typedef struct s_continue_params {
128 typedef struct s_anneal_params {
134 typedef struct s_chaattr_params {
142 #define CHAATTR_TOTALV 0x01
143 #define CHAATTR_REGION 0x02
144 #define CHAATTR_ELEMENT 0x04
146 typedef struct s_chsattr_params {
156 #define CHSATTR_PCTRL 0x01
157 #define CHSATTR_TCTRL 0x02
158 #define CHSATTR_PRELAX 0x04
159 #define CHSATTR_TRELAX 0x08
160 #define CHSATTR_AVGRST 0x10
161 #define CHSATTR_RSTEPS 0x20
164 * function prototypes