added 001 dumbbell config + user dfefined insertion location

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index ee45228..5a10197 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -70,7 +70,7 @@ typedef struct s_linkcell {
        int dnlc;               /* direct neighbour lists counter */
 } t_linkcell;
 
-#define MAX_ATOMS_PER_LIST     10
+#define MAX_ATOMS_PER_LIST     20
 
 /* moldyn schedule structure */
 typedef struct s_moldyn_schedule {
@@ -444,7 +444,8 @@ double get_temperature(t_moldyn *moldyn);
 int scale_velocity(t_moldyn *moldyn,u8 equi_init);
 double virial_sum(t_moldyn *moldyn);
 double pressure_calc(t_moldyn *moldyn);
-int energy_fluctuation_calc(t_moldyn *moldyn);
+int average_reset(t_moldyn *moldyn);
+int average_and_fluctuation_calc(t_moldyn *moldyn);
 int get_heat_capacity(t_moldyn *moldyn);
 double thermodynamic_pressure_calc(t_moldyn *moldyn);
 double get_pressure(t_moldyn *moldyn);