X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;ds=sidebyside;f=mdrun.h;h=3b2494602b59b1c32a9b1a65238cfc8a684d6c7e;hb=55d034d62eaf9974c43436757d364ae7ec98d1a6;hp=fa169067643a6ca2b61926694545678f78838384;hpb=d1ceb8d3fc8e7a2e067f7576b3e787928d556277;p=physik%2Fposic.git

diff --git a/mdrun.h b/mdrun.h
index fa16906..3b24946 100644
--- a/mdrun.h
+++ b/mdrun.h
@@ -18,9 +18,6 @@
 /* main molecular dynamics api */
 #include "moldyn.h"
 
-/* elements */
-#include "pse.h"
-
 /* list api */
 #include "list/list.h"
 
@@ -44,6 +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
@@ -102,6 +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;