displace stage type added

[physik/posic.git] / mdrun.h

diff --git a/mdrun.h b/mdrun.h
index ad5c0c2..3b24946 100644 (file)
--- a/mdrun.h
+++ b/mdrun.h
@@ -41,6 +41,7 @@ typedef struct s_stage {
        u8 executed;
 } t_stage;
 
+#define STAGE_DISPLACE_ATOM                    0x00
 #define STAGE_INSERT_ATOMS                     0x01
 #define STAGE_CONTINUE                         0x02
 #define STAGE_ANNEAL                           0x03
@@ -99,6 +100,11 @@ typedef struct s_mdrun {
 #define SATTR_TRELAX                           0x02
 #define SATTR_AVGRST                           0x04
 
+typedef struct s_displace_atom_params {
+       int nr;
+       double dx,dy,dz;
+} t_displace_atom_params;
+
 typedef struct s_insert_atoms_params {
        u8 type;
        double x0,y0,z0,x1,y1,z1;