Small fix for multiple Dihedral (functype=9) e.g. for CHARMM

diff --git a/src/kernel/toppush.c b/src/kernel/toppush.c
index 9476e110ac2c8f1480e7e1de67eb7b3d01af44ea..d86506f0ba0644ec7369ea31935fd0efcea900ee 100644 (file)
--- a/src/kernel/toppush.c
+++ b/src/kernel/toppush.c
@@ -532,20 +532,20 @@ static void push_bondtype(t_params *       bt,
                 bFound=TRUE;
             }
         }
-        if (!bFound) {
-            /* alloc */
-            pr_alloc (2,bt);
-            
-            /* fill the arrays up and down */
-            memcpy(bt->param[bt->nr].c,  b->c,sizeof(b->c));
-            memcpy(bt->param[bt->nr].a,  b->a,sizeof(b->a));
-            memcpy(bt->param[bt->nr+1].c,b->c,sizeof(b->c));
-            
-            for (j=0; (j < nral); j++) 
-                bt->param[bt->nr+1].a[j] = b->a[nral-1-j];
-            
-            bt->nr += 2;
-        }
+    }
+    if (!bFound) {
+        /* alloc */
+        pr_alloc (2,bt);
+        
+        /* fill the arrays up and down */
+        memcpy(bt->param[bt->nr].c,  b->c,sizeof(b->c));
+        memcpy(bt->param[bt->nr].a,  b->a,sizeof(b->a));
+        memcpy(bt->param[bt->nr+1].c,b->c,sizeof(b->c));
+        
+        for (j=0; (j < nral); j++) 
+            bt->param[bt->nr+1].a[j] = b->a[nral-1-j];
+        
+        bt->nr += 2;
     }
 }
 
@@ -1150,7 +1150,7 @@ static bool default_params(int ftype,t_params bt[],
                  nparam_found++;
                  bSame = TRUE;
                  /* Continue from current i value */
-                 for(j=i ; j<nr && bSame ; j++)
+                 for(j=i+1 ; j<nr && bSame ; j+=2)
                  {
                          pj=&(bt[ftype].param[j]);
                          bSame = (pi->AI == pj->AI && pi->AJ == pj->AJ && pi->AK == pj->AK && pi->AL == pj->AL);
@@ -1515,7 +1515,7 @@ void push_bond(directive d,t_params bondtype[],t_params bond[],
                for(i=1;i<nparam_defA;i++)
                {
                        /* Advance pointer! */
-                       param_defA++; 
+                       param_defA+=2; 
                        for(j=0; (j<NRFPA(ftype)+NRFPB(ftype)); j++)
                                param.c[j] = param_defA->c[j];
                        /* And push the next term for this torsion */