X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.h;h=d065d5767faa6e9517a25146e7ba1d77bdd1a214;hb=97dc63eb6a519b8e1f4fbfaa9760dd94539436b0;hp=ad5c0c2405144d7d8a69f3c44c204338e6a5dc90;hpb=a58211f24f237b51e708b9e8b9fd463a709754a6;p=physik%2Fposic.git

diff --git a/mdrun.h b/mdrun.h
index ad5c0c2..d065d57 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
@@ -50,6 +51,8 @@ typedef struct s_stage {
 typedef struct s_mdrun {
 	char cfile[128];			// config file
 
+	char continue_file[128];		// moldyn save file to continue
+
 	u8 intalgo;				// integration algorithm
 	double timestep;			// timestep
 
@@ -99,6 +102,11 @@ 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;