X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.h;fp=mdrun.h;h=3b2494602b59b1c32a9b1a65238cfc8a684d6c7e;hb=55d034d62eaf9974c43436757d364ae7ec98d1a6;hp=ad5c0c2405144d7d8a69f3c44c204338e6a5dc90;hpb=7cc8f9c36d213de44dd64aed29d0e76a3a0b580d;p=physik%2Fposic.git

diff --git a/mdrun.h b/mdrun.h
index ad5c0c2..3b24946 100644
--- 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;