patch to enable rotation of the constraints basis (test in progress!)

[physik/posic.git] / mdrun.h

diff --git a/mdrun.h b/mdrun.h
index d6476e5..102d00e 100644 (file)
--- a/mdrun.h
+++ b/mdrun.h
@@ -52,6 +52,8 @@ typedef struct s_stage {
 #define STAGE_SET_TIMESTEP                     0x08
 #define STAGE_FILL                             0x09
 #define STAGE_THERMAL_INIT                     0x10
+#define STAGE_DEL_ATOMS                                0x11
+#define STAGE_MODIFY_ATOMS                     0x12
 
 typedef struct s_mdrun {
        char cfile[128];                        // config file
@@ -71,9 +73,7 @@ typedef struct s_mdrun {
        u8 pbcz;
 
        int element1;                           // element 1
-       double m1;
        int element2;                           // element 2
-       double m2;
 
        double lc;                              // lattice constant
        u8 lattice;                             // type of lattice
@@ -110,6 +110,17 @@ 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_modify_aoms_params {
+       u8 type;
+       int tag;
+       t_3dvec ekin;
+} t_modify_atoms_params;
+
 typedef struct s_insert_atoms_params {
        u8 type;
        double x0,y0,z0,x1,y1,z1;
@@ -136,8 +147,9 @@ typedef struct s_insert_mixed_atoms_params {
 } t_insert_mixed_atoms_params;
 
 #define INS_TOTAL                              0x01
-#define INS_REGION                             0x02
-#define INS_POS                                        0x03
+#define INS_RECT                               0x02
+#define INS_SPHERE                             0x03
+#define INS_POS                                        0x04
 
 typedef struct s_continue_params {
        int runs;
@@ -199,8 +211,9 @@ typedef struct s_fill_params {
        u8 lattice;
        int fill_element;
        u8 fill_brand;
-       u8 p_type;
-       t_part_vals p_vals;
+       t_part_params p_params;
+       t_defect_params d_params;
+       t_offset_params o_params;
 } t_fill_params;
 
 /*