fixed compiler warnings

diff --git a/mdrun.c b/mdrun.c
index 1bf983d..f402e40 100644 (file)
--- a/mdrun.c
+++ b/mdrun.c
@@ -17,11 +17,6 @@
 #include "potentials/tersoff.h"
 #endif
 
-/* pse */
-#define PSE_MASS
-#include "pse.h"
-#undef PSE_MASS
-
 #define ME     "[mdrun]"
 
 /*

diff --git a/pair_correlation_calc.c b/pair_correlation_calc.c
index cfe14e2..26db76b 100644 (file)
--- a/pair_correlation_calc.c
+++ b/pair_correlation_calc.c
@@ -43,6 +43,8 @@ int main(int argc,char **argv) {
        dr=atof(argv[1]);
 
        first=1;
+       stat=NULL;
+       total=NULL;
 
        for(j=2;j<argc;j++) {
 
@@ -55,8 +57,10 @@ int main(int argc,char **argv) {
                        return ret;
                }
 
-               moldyn.cutoff*=2;
-               moldyn.cutoff_square*=4;
+               //moldyn.cutoff*=2;
+               //moldyn.cutoff_square*=4;
+               moldyn.cutoff=6.0;
+               moldyn.cutoff_square=36.0;
 
                slots=moldyn.cutoff/dr;
                printf("[pair corr calc]\n");

diff --git a/potentials/albe.h b/potentials/albe.h
index 14d7af6..89cdae2 100644 (file)
--- a/potentials/albe.h
+++ b/potentials/albe.h
@@ -89,6 +89,8 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int albe_mult_3bp_k2(t_moldyn *moldyn,
                      t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
 int albe_mult_check_2b_bond(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,u8 bc);
+/* fast */
+int albe_potential_force_calc(t_moldyn *moldyn);
 
 /* albe potential parameter defines */