Merge branch 'AFM' of mmka:unres into AFM

[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 12d7dee..227a119 100644 (file)
--- 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)
@@ -117,7 +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) 
@@ -161,6 +163,11 @@ c           endif
         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
@@ -192,7 +199,7 @@ cc         write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4
 c    Obtaining the gamma derivatives from sine derivative                                
        if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or.
      &     tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or.
-     &     tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then
+     &     tauangle(1,i).ge.-pi.and.tauangle(1,i).le.-pi34) then
          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
@@ -339,7 +346,7 @@ c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
 c    Obtaining the gamma derivatives from sine derivative                                
        if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or.
      &     tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or.
-     &     tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then
+     &     tauangle(3,i).ge.-pi.and.tauangle(3,i).le.-pi34) then
          call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
@@ -418,7 +425,7 @@ c             write (iout,*) "i",i," cosa",cosa," sina",sina," sino",sino
 c obtaining the derivatives of omega from sines            
             if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or.
      &         omeg(i).gt.pi34.and.omeg(i).le.pi.or.
-     &         omeg(i).gt.-pi.and.omeg(i).le.-pi34) then
+     &         omeg(i).ge.-pi.and.omeg(i).le.-pi34) then
                fac15=dcos(theta(i+1))/(dsin(theta(i+1))*
      &        dsin(theta(i+1)))
                fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))
@@ -749,6 +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.)