Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1

[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 b8f84b9..c80ee01 100644 (file)
--- a/source/unres/src_MD-M/intcartderiv.F
+++ b/source/unres/src_MD-M/intcartderiv.F
@@ -46,12 +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
+          if (itype(i-1).ne.21)  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.21)  dtheta(j,2,i)=-dcostheta(j,2,i)/sint
+C          endif
         enddo
       enddo
 #if defined(MPI) && defined(PARINTDER)
@@ -159,6 +161,11 @@ c   Obtaining the gamma derivatives from cosine derivative
          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
@@ -177,10 +184,10 @@ 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)
+C        do j=1,3
+C        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
 cc       write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
-        enddo
+C        enddo
         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
         fac0=1.0d0/(sint1*sint)
         fac1=cost*fac0
@@ -251,9 +258,9 @@ 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
@@ -267,27 +274,32 @@ 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(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)"
+
+C            write(12,*) i,j,dc_norm2(1,i-1+nres),dc_norm(1,i-2)
+
             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
@@ -325,10 +337,10 @@ c the conventional case
         cost=dcos(omicron(1,i))
         cost1=dcos(omicron(2,i-1))
         cosg=dcos(tauangle(3,i))
-        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
+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
         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
         fac0=1.0d0/(sint1*sint)
         fac1=cost*fac0
@@ -360,6 +372,8 @@ 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
@@ -622,7 +636,7 @@ c Check alpha gradient
       write (iout,*) 
      & "Analytical (upper) and numerical (lower) gradient of alpha"
       do i=2,nres-1
-       if(itype(i).ne.10) then
+       if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
                    do j=1,3
              dcji=dc(j,i-1)
                      dc(j,i-1)=dcji+aincr
@@ -658,7 +672,7 @@ c     Check omega gradient
       write (iout,*) 
      & "Analytical (upper) and numerical (lower) gradient of omega"
       do i=2,nres-1
-       if(itype(i).ne.10) then
+       if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
                    do j=1,3
              dcji=dc(j,i-1)
                      dc(j,i-1)=dcji+aincr