added del_atoms, playing with Ef calc, some more TODO

[physik/posic.git] / mdrun.h

diff --git a/mdrun.h b/mdrun.h
index 3f2c6ec..be09d5a 100644 (file)
--- a/mdrun.h
+++ b/mdrun.h
@@ -52,6 +52,7 @@ typedef struct s_stage {
 #define STAGE_SET_TIMESTEP                     0x08
 #define STAGE_FILL                             0x09
 #define STAGE_THERMAL_INIT                     0x10
+#define STAGE_DEL_ATOMS                                0x11
 
 typedef struct s_mdrun {
        char cfile[128];                        // config file
@@ -108,6 +109,11 @@ typedef struct s_displace_atom_params {
        double dx,dy,dz;
 } t_displace_atom_params;
 
+typedef struct s_del_atoms_params {
+       double r;
+       t_3dvec o;
+} t_del_atoms_params;
+
 typedef struct s_insert_atoms_params {
        u8 type;
        double x0,y0,z0,x1,y1,z1;