X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fintcartderiv.F;h=b8df2da90f1e1c4b56ffaa548eb698cc66d4780b;hb=64d3b797c9fb8c3f07eeec74b7a565342d9c03e0;hp=b8f84b93f74ae5a0ead3a02279a36bf5d9e43d98;hpb=149383c65d245f0628668c5c5fa4a1bc76a48839;p=unres.git

diff --git a/source/unres/src_MD-M/intcartderiv.F b/source/unres/src_MD-M/intcartderiv.F
index b8f84b9..b8df2da 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.21) 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.21) 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))
@@ -116,7 +119,7 @@ c the conventional case
 c    Obtaining the gamma derivatives from sine derivative			         
        if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
      &     phi(i).gt.pi34.and.phi(i).le.pi.or.
-     &     phi(i).gt.-pi.and.phi(i).le.-pi34) then
+     &     phi(i).ge.-pi.and.phi(i).le.-pi34) then
          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3) 
@@ -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.21 .and. itype(i-2).ne.21) 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.21 .and. itype(i-2).ne.21) 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)
@@ -155,10 +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
+      do i=1,nres-1
+        do j=1,3
+        dc_norm2(j,i+nres)=-dc_norm(j,i+nres)
+cc       write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
+        enddo
+      enddo
 Calculate derivative of Tauangle
 #ifdef PARINTDER
       do i=itau_start,itau_end
@@ -177,10 +186,6 @@ c the conventional case
         cost=dcos(theta(i))
         cost1=dcos(omicron(2,i-1))
         cosg=dcos(tauangle(1,i))
-        do j=1,3
-        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
-cc       write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
-        enddo
         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
         fac0=1.0d0/(sint1*sint)
         fac1=cost*fac0
@@ -206,7 +211,7 @@ c    Obtaining the gamma derivatives from sine derivative
             dsintau(j,1,2,i)=
      &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
-c            write(iout,*) "dsintau", dsintau(j,1,2,i)
+c            write(iout,*) "dsintau", dsintau(j,1,1,i),dsintau(j,1,2,i)
             dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
 c Bug fixed 3/24/05 (AL)
             dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
@@ -233,7 +238,7 @@ c         write (iout,*) "else",i
          enddo
         endif
 c        do k=1,3                 
-c        write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)        
+c        write(iout,*) "tu",1,i,k,(dtauangle(j,1,k,i),j=1,3)        
 c        enddo                
       enddo
 CC Second case Ca...Ca...Ca...SC
@@ -388,7 +393,7 @@ 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
@@ -692,7 +697,7 @@ c     Check omega gradient
       enddo
       return
       end
-
+c------------------------------------------------------------
       subroutine chainbuild_cart
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
@@ -736,6 +741,7 @@ c        call flush(iout)
 #endif
       do j=1,3
         c(j,1)=dc(j,0)
+c        c(j,1)=c(j,1)
       enddo
       do i=2,nres
         do j=1,3
@@ -747,6 +753,7 @@ c        call flush(iout)
           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.)