Zmiana 21 na ntyp1 w unres SRC_MD oraz SRC_MD-M

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

diff --git a/source/unres/src_MD-M/intcartderiv.F b/source/unres/src_MD-M/intcartderiv.F
index 61a423b..33d4a50 100644 (file)
--- a/source/unres/src_MD-M/intcartderiv.F
+++ b/source/unres/src_MD-M/intcartderiv.F
@@ -47,10 +47,10 @@ c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
         do j=1,3
           dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
      &   vbld(i-1)
-          if (itype(i-1).ne.21) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
+          if (itype(i-1).ne.ntyp1) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
           dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
      &   vbld(i)
-          if (itype(i-1).ne.21) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
+          if (itype(i-1).ne.ntyp1) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
         enddo
       enddo
       
@@ -88,7 +88,7 @@ c    Obtaining the gamma derivatives from sine derivative
             ctgt=cost/sint
             ctgt1=cost1/sint1
             cosg_inv=1.0d0/cosg
-            if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
+            if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
            dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
      &        -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
             dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
@@ -106,7 +106,7 @@ c Bug fixed 3/24/05 (AL)
 c   Obtaining the gamma derivatives from cosine derivative
         else
            do j=1,3
-           if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
+           if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
            dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
      &    dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
      &     dc_norm(j,i-3))/vbld(i-2)
@@ -130,7 +130,7 @@ c   Derivatives of side-chain angles alpha and omega
 #else
         do i=2,nres-1          
 #endif
-          if(itype(i).ne.10 .and. itype(i).ne.21) then   
+          if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then        
              fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
              fac6=fac5/vbld(i)
              fac7=fac5*fac5