implemented continue featue + skipped d calc in bond_analyze function

[physik/posic.git] / potentials / tersoff.c

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index b83bfd60bd871be79ddf3a06cd48966e67cd0ccc..d322b69af72f083af2b6a891b4e92091f73bf208 100644 (file)
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -24,6 +24,12 @@ int tersoff_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
 
        t_tersoff_mult_params *p;
 
+       // set cutoff before parameters (actually only necessary for some pots)
+       if(moldyn->cutoff==0.0) {
+               printf("[tersoff] WARNING: no cutoff!\n");
+               return -1;
+       }
+
        /* alloc mem for potential parameters */
         moldyn->pot_params=malloc(sizeof(t_tersoff_mult_params));
         if(moldyn->pot_params==NULL) {