new pse handling

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 0f37a35..c3b8c6b 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -145,6 +145,7 @@ typedef struct s_moldyn {
 
        double p_ref;           /* reference pressure */
        double p;               /* actual pressure (computed by virial) */
+       double px,py,pz;        /* components of pressure */
        double p_sum;           /* sum over all p */
        double p_avg;           /* average value of p */
 
@@ -351,6 +352,13 @@ typedef struct s_vb {
 #define FCC                    0x02
 #define DIAMOND                        0x04
 #define ZINCBLENDE             0x08
+#define NONE                   0x80
+
+/*
+ * more includes
+ */
+
+//#include "pse.h"
 
 /*
  *
@@ -461,5 +469,7 @@ int visual_bonds_process(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
                          void *data,u8 bc);
 int visual_atoms(t_moldyn *moldyn);
 
+int fpu_set_rtd(void);
+
 #endif