Zmiana 21 na ntyp1 w unres SRC_MD oraz SRC_MD-M

[unres.git] / source / unres / src_MD / intcartderiv.F

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index c220540..5da4fc7 100644 (file)
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -52,7 +52,7 @@ c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
 #else
       do i=3,nres
 #endif
-      if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
+      if ((itype(i-1).ne.10).and.(itype(i-1).ne.ntyp1)) then
         cost1=dcos(omicron(1,i))
        sint1=sqrt(1-cost1*cost1)
         cost2=dcos(omicron(2,i))
@@ -155,7 +155,7 @@ Calculate derivative of Tauangle
 #else
       do i=3,nres
 #endif
-       if ((itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+       if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
 cc dtauangle(j,intertyp,dervityp,residue number)
 cc INTERTYP=1 SC...Ca...Ca..Ca
 c the conventional case
@@ -230,7 +230,7 @@ CC Second case Ca...Ca...Ca...SC
 #else
       do i=4,nres
 #endif
-       if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle
+       if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10)) cycle
 c the conventional case
         sint=dsin(omicron(1,i))
         sint1=dsin(theta(i-1))
@@ -305,8 +305,8 @@ CCC third case SC...Ca...Ca...SC
       do i=3,nres
 #endif
 c the conventional case
-      if ((itype(i-1).eq.21).or.(itype(i-1).eq.10).or.
-     &(itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+      if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
+     &(itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
         sint=dsin(omicron(1,i))
         sint1=dsin(omicron(2,i-1))
         sing=dsin(tauangle(3,i))