2 * mdrun.h - mdrun header file
4 * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
11 #include <sys/types.h>
17 /* main molecular dynamics api */
21 #include "list/list.h"
24 #include "potentials/harmonic_oscillator.h"
25 #include "potentials/lennard_jones.h"
26 #include "potentials/albe.h"
28 #include "potentials/tersoff_orig.h"
30 #include "potentials/tersoff.h"
37 typedef struct s_stage {
43 typedef struct s_mdrun {
44 char cfile[128]; // config file
45 u8 intalgo; // integration algorithm
46 double timestep; // timestep
47 u8 potential; // potential
48 double cutoff; // cutoff radius
49 t_3dvec dim; // simulation volume
50 u8 pbcx; // periodic boundary conditions
53 int element1; // element 1
55 int element2; // element 2
57 double lc; // lattice constant
58 int lx; // amount of lc units
61 u8 aattrib; // atom attributes
62 u8 lattice; // type of lattice
63 double temperature; // temperature
64 double pressure; // pressure
65 double p_tau; // pressure tau
66 double t_tau; // temperature tau
67 int prerun; // amount of loops in first run
75 int avgskip; // average skip
76 char sdir[128]; // save root
77 t_list stage; // list of stages