unres src_MD-M from branch Multichain

[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 c80ee01..0b75bf0 100644 (file)
--- a/source/unres/src_MD-M/intcartderiv.F
+++ b/source/unres/src_MD-M/intcartderiv.F
@@ -46,14 +46,14 @@ c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
         cost=dcos(theta(i))
        sint=sqrt(1-cost*cost)
         do j=1,3
-C         if (itype(i-1).ne.21) then
           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          endif
+c          if (itype(i-1).ne.ntyp1)
+          dtheta(j,2,i)=-dcostheta(j,2,i)/sint
         enddo
       enddo
 #if defined(MPI) && defined(PARINTDER)
@@ -101,7 +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))
@@ -126,8 +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)=
@@ -138,13 +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)
@@ -157,15 +158,10 @@ 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)
-       enddo
-      enddo
 Calculate derivative of Tauangle
 #ifdef PARINTDER
       do i=itau_start,itau_end
@@ -184,10 +180,10 @@ c the conventional case
         cost=dcos(theta(i))
         cost1=dcos(omicron(2,i-1))
         cosg=dcos(tauangle(1,i))
-C        do j=1,3
-C        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+        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"
-C        enddo
+        enddo
         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
         fac0=1.0d0/(sint1*sint)
         fac1=cost*fac0
@@ -258,9 +254,9 @@ c the conventional case
         cost=dcos(omicron(1,i))
         cost1=dcos(theta(i-1))
         cosg=dcos(tauangle(2,i))
-C        do j=1,3
-C        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
-C        enddo
+c        do j=1,3
+c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
+c        enddo
         scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
         fac0=1.0d0/(sint1*sint)
         fac1=cost*fac0
@@ -274,32 +270,27 @@ c    Obtaining the gamma derivatives from sine derivative
          call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
-C        print *,"chuj"
         do j=1,3
             ctgt=cost/sint
             ctgt1=cost1/sint1
             cosg_inv=1.0d0/cosg
             dsintau(j,2,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
      &        +(fac0*vp1(j)-sing*dc_norm(j,i-3))*vbld_inv(i-2)
-
-C            write(12,*) i,j,dc_norm2(1,i-1+nres),dc_norm(1,i-2)
-
+c       write(iout,*) i,j,dsintau(j,2,1,i),sing*ctgt1*dtheta(j,1,i-1),
+c     &fac0*vp1(j),sing*dc_norm(j,i-3),vbld_inv(i-2),"dsintau(2,1)"
             dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i)
-
             dsintau(j,2,2,i)=
      &        -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i))
      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
-
+c            write(iout,*) "sprawdzenie",i,j,sing*ctgt1*dtheta(j,2,i-1),
+c     & sing*ctgt*domicron(j,1,2,i),
+c     & (fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
             dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i)
-
+c Bug fixed 3/24/05 (AL)
             dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i)
      &       +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i-1+nres)
-
 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
             dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i)
-
-
-
          enddo
 c   Obtaining the gamma derivatives from cosine derivative
         else
@@ -337,10 +328,10 @@ c the conventional case
         cost=dcos(omicron(1,i))
         cost1=dcos(omicron(2,i-1))
         cosg=dcos(tauangle(3,i))
-C        do j=1,3
-C        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
-C        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
-C        enddo
+        do j=1,3
+        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
+        enddo
         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
         fac0=1.0d0/(sint1*sint)
         fac1=cost*fac0
@@ -372,8 +363,6 @@ c Bug fixed 3/24/05 (AL)
      &        *vbld_inv(i-1+nres)
 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
             dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
-
-
          enddo
 c   Obtaining the gamma derivatives from cosine derivative
         else
@@ -402,7 +391,7 @@ 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
@@ -636,7 +625,7 @@ c Check alpha gradient
       write (iout,*) 
      & "Analytical (upper) and numerical (lower) gradient of alpha"
       do i=2,nres-1
-       if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
+       if(itype(i).ne.10) then
                    do j=1,3
              dcji=dc(j,i-1)
                      dc(j,i-1)=dcji+aincr
@@ -672,7 +661,7 @@ c     Check omega gradient
       write (iout,*) 
      & "Analytical (upper) and numerical (lower) gradient of omega"
       do i=2,nres-1
-       if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
+       if(itype(i).ne.10) then
                    do j=1,3
              dcji=dc(j,i-1)
                      dc(j,i-1)=dcji+aincr
@@ -706,7 +695,7 @@ c     Check omega gradient
       enddo
       return
       end
-
+c------------------------------------------------------------
       subroutine chainbuild_cart
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
@@ -750,6 +739,7 @@ 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
@@ -761,6 +751,7 @@ 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.)