X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=moldyn.h;h=6310416690f5d955917d3d2e72c1401207290091;hp=538e0eba8863bbb69f1071b72f07584e57a74dbb;hb=0d2f9a11030dff3583104dac5d4dcb9f040a1327;hpb=bbc759243283faace6edb73684f963d25c820e6b

diff --git a/moldyn.h b/moldyn.h
index 538e0eb..6310416 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -45,6 +45,7 @@ typedef struct s_atom {
 	u8 brand;		/* brand id */
 	int tag;		/* atom unique id (number of atom) */
 	u8 attr;		/* attributes */
+	int pbc[3];		/* pb crossing in x, y and z direction */
 } t_atom;
 
 #define ATOM_ATTR_FP	0x01	/* fixed position (bulk material) */
@@ -290,6 +291,11 @@ typedef struct s_defect_params {
 #define DEFECT_STYPE_DB_Z	3
 #define DEFECT_STYPE_DB_R	4
 
+typedef struct s_offset_params {
+	t_3dvec o;
+	u8 use;
+} t_offset_params;
+
 /*
  *
  *  defines
@@ -496,6 +502,7 @@ int virial_calc(t_atom *a,t_3dvec *f,t_3dvec *d);
 //inline int virial_calc(t_atom *a,t_3dvec *f,t_3dvec *d)
 //	__attribute__((always_inline));
 int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
+int check_per_bound_and_care_for_pbc(t_moldyn *moldyn,t_atom *a);
 //inline int check_per_bound(t_moldyn *moldyn,t_3dvec *a)
 //	__attribute__((always_inline));