X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fintcartderiv.F;h=562ea7813bd586a20c78b6bd8681a16d350f4ed4;hb=e4035e50115ab9c0e65b0445aed96096a5cb86d5;hp=d715c194619713287df3202246e7da21a63a4229;hpb=0bb81c1c3180a2079d70af7dd534295e1e0b1e4c;p=unres.git

diff --git a/source/unres/src_MD-M/intcartderiv.F b/source/unres/src_MD-M/intcartderiv.F
index d715c19..562ea78 100644
--- a/source/unres/src_MD-M/intcartderiv.F
+++ b/source/unres/src_MD-M/intcartderiv.F
@@ -48,10 +48,12 @@ 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.ntyp1) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
+c          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.ntyp1) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
+c          if (itype(i-1).ne.ntyp1)
+          dtheta(j,2,i)=-dcostheta(j,2,i)/sint
         enddo
       enddo
 #if defined(MPI) && defined(PARINTDER)
@@ -99,7 +101,8 @@ c conventional formulas around 0 and 180.
 #else
       do i=4,nres      
 #endif
-c        if (itype(i-1).eq.21 .or. itype(i-2).eq.21 ) cycle
+c        if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+c     &      .or. itype(i).eq.ntyp1 .or. itype(i-3).eq.ntyp1) cycle
 c the conventional case
         sint=dsin(theta(i))
       	sint1=dsin(theta(i-1))
@@ -124,8 +127,8 @@ c    Obtaining the gamma derivatives from sine derivative
             ctgt=cost/sint
             ctgt1=cost1/sint1
             cosg_inv=1.0d0/cosg
-            if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
-	    dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
+c            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)
             dsinphi(j,2,i)=
@@ -136,13 +139,13 @@ c    Obtaining the gamma derivatives from sine derivative
      &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
             dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
-            endif
+c            endif
 c Bug fixed 3/24/05 (AL)
 	 enddo    	     	     	    	    	    
 c   Obtaining the gamma derivatives from cosine derivative
         else
            do j=1,3
-           if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
+c           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)
@@ -155,11 +158,16 @@ c   Obtaining the gamma derivatives from cosine derivative
      &	   dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
      &     dc_norm(j,i-1))/vbld(i)
            dphi(j,3,i)=-1/sing*dcosphi(j,3,i)       
-           endif
+c           endif
          enddo
         endif     	    	      	                	      	    	   	   	   	 
       enddo
 Calculate derivative of Tauangle
+      do i=1,nres-1
+       do j=1,3
+        dc_norm2(j,i+nres)=-dc_norm(j,i+nres)
+       enddo
+      enddo
 #ifdef PARINTDER
       do i=itau_start,itau_end
 #else
@@ -748,6 +756,7 @@ c        c(j,1)=c(j,1)
           c(j,i+nres)=c(j,i)+dc(j,i+nres)
         enddo
       enddo
+C      print *,'tutu'
 c      write (iout,*) "CHAINBUILD_CART"
 c      call cartprint
       call int_from_cart1(.false.)