Dostosowanie w src whama i clustra

diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F
index 622a1c6..759183d 100644 (file)
--- a/source/cluster/wham/src/energy_p_new.F
+++ b/source/cluster/wham/src/energy_p_new.F
@@ -3359,12 +3359,14 @@ C
       etheta=0.0D0
 c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
       do i=ithet_start,ithet_end
+         if (itype(i-1).eq.ntyp1) cycle
+         if (iabs(itype(i+1)).eq.20) iblock=2
+         if (iabs(itype(i+1)).ne.20) iblock=1
         dethetai=0.0d0
         dephii=0.0d0
         dephii1=0.0d0
         theti2=0.5d0*theta(i)
-CC Ta zmiana jest niewlasciwa
-        ityp2=ithetyp(iabs(itype(i-1)))
+        ityp2=ithetyp((itype(i-1)))
         do k=1,nntheterm
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
@@ -3376,7 +3378,7 @@ CC Ta zmiana jest niewlasciwa
 #else
           phii=phi(i)
 #endif
-          ityp1=ithetyp(iabs(itype(i-2)))
+          ityp1=ithetyp((itype(i-2)))
           do k=1,nsingle
             cosph1(k)=dcos(k*phii)
             sinph1(k)=dsin(k*phii)
@@ -3397,7 +3399,7 @@ CC Ta zmiana jest niewlasciwa
 #else
           phii1=phi(i+1)
 #endif
-          ityp3=ithetyp(iabs(itype(i)))
+          ityp3=ithetyp((itype(i)))
           do k=1,nsingle
             cosph2(k)=dcos(k*phii1)
             sinph2(k)=dsin(k*phii1)
@@ -3413,7 +3415,7 @@ CC Ta zmiana jest niewlasciwa
 c        write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
 c     &   " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
 c        call flush(iout)
-        ethetai=aa0thet(ityp1,ityp2,ityp3)
+        ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
         do k=1,ndouble
           do l=1,k-1
             ccl=cosph1(l)*cosph2(k-l)
@@ -3435,11 +3437,12 @@ c        call flush(iout)
         enddo
         endif
         do k=1,ntheterm
-          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
-          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
+          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
+          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
      &      *coskt(k)
           if (lprn)
-     &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
+     &    write (iout,*) "k",k," aathet"
+     &       ,aathet(k,ityp1,ityp2,ityp3,iblock),
      &     " ethetai",ethetai
         enddo
         if (lprn) then
@@ -3458,24 +3461,24 @@ c        call flush(iout)
         endif
         do m=1,ntheterm2
           do k=1,nsingle
-            aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
-     &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
-     &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
-     &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
+            aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
+     &         +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
+     &         +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
+     &         +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
             ethetai=ethetai+sinkt(m)*aux
             dethetai=dethetai+0.5d0*m*aux*coskt(m)
             dephii=dephii+k*sinkt(m)*(
-     &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
-     &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
+     &          ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
+     &          bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
             dephii1=dephii1+k*sinkt(m)*(
-     &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
-     &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
+     &          eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
+     &          ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
             if (lprn)
      &      write (iout,*) "m",m," k",k," bbthet",
-     &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
-     &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
-     &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
-     &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &         bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
+     &         ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
+     &         ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
+     &         eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
           enddo
         enddo
         if (lprn)
@@ -3483,28 +3486,29 @@ c        call flush(iout)
         do m=1,ntheterm3
           do k=2,ndouble
             do l=1,k-1
-              aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
+              aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
               ethetai=ethetai+sinkt(m)*aux
               dethetai=dethetai+0.5d0*m*coskt(m)*aux
               dephii=dephii+l*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
               dephii1=dephii1+(k-l)*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
               if (lprn) then
               write (iout,*) "m",m," k",k," l",l," ffthet",
-     &            ffthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &            ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ethetai",
+     &            ethetai
               write (iout,*) cosph1ph2(l,k)*sinkt(m),
      &            cosph1ph2(k,l)*sinkt(m),
      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
@@ -3867,7 +3871,7 @@ C     &   dc_norm(3,i+nres)
           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
         enddo
         do j = 1,3
-          z_prime(j) = -uz(j,i-1)
+          z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
         enddo     
 c       write (2,*) "i",i
 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
@@ -3890,7 +3894,7 @@ c
           xx = xx + x_prime(j)*dc_norm(j,i+nres)
           yy = yy + y_prime(j)*dc_norm(j,i+nres)
           zz = zz + z_prime(j)*dc_norm(j,i+nres)
-          zz = zz + dsign(1.0,itype(i))*z_prime(j)*dc_norm(j,i+nres)
+          zz = zz + z_prime(j)*dc_norm(j,i+nres)
         enddo
 
         xxtab(i)=xx
@@ -4080,8 +4084,10 @@ c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
          dZZ_Ci1(k)=0.0d0
          dZZ_Ci(k)=0.0d0
          do j=1,3
-           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
-           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
+           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
+     &      *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
+     & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
          enddo
           
          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))

diff --git a/source/cluster/wham/src/parmread.F b/source/cluster/wham/src/parmread.F
index 6f5f2d1..0bf4a11 100644 (file)
--- a/source/cluster/wham/src/parmread.F
+++ b/source/cluster/wham/src/parmread.F
@@ -183,46 +183,55 @@ C
      &  ntheterm3,nsingle,ndouble
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
       read (ithep,*) (ithetyp(i),i=1,ntyp1)
-      do i=1,maxthetyp
-        do j=1,maxthetyp
-          do k=1,maxthetyp
-            aa0thet(i,j,k)=0.0d0
+      do i=-ntyp1,-1
+        ithetyp(i)=-ithetyp(-i)
+      enddo
+      do iblock=1,2
+      do i=-maxthetyp,maxthetyp
+        do j=-maxthetyp,maxthetyp
+          do k=-maxthetyp,maxthetyp
+            aa0thet(i,j,k,iblock)=0.0d0
             do l=1,ntheterm
-              aathet(l,i,j,k)=0.0d0
+              aathet(l,i,j,k,iblock)=0.0d0
             enddo
             do l=1,ntheterm2
               do m=1,nsingle
-                bbthet(m,l,i,j,k)=0.0d0
-                ccthet(m,l,i,j,k)=0.0d0
-                ddthet(m,l,i,j,k)=0.0d0
-                eethet(m,l,i,j,k)=0.0d0
+                bbthet(m,l,i,j,k,iblock)=0.0d0
+                ccthet(m,l,i,j,k,iblock)=0.0d0
+                ddthet(m,l,i,j,k,iblock)=0.0d0
+                eethet(m,l,i,j,k,iblock)=0.0d0
               enddo
             enddo
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                 ffthet(mm,m,l,i,j,k)=0.0d0
-                 ggthet(mm,m,l,i,j,k)=0.0d0
+                 ffthet(mm,m,l,i,j,k,iblock)=0.0d0
+                 ggthet(mm,m,l,i,j,k,iblock)=0.0d0
                 enddo
               enddo
             enddo
           enddo
         enddo
       enddo
-      do i=1,nthetyp
-        do j=1,nthetyp
-          do k=1,nthetyp
-            read (ithep,'(3a)') res1,res2,res3
-            read (ithep,*) aa0thet(i,j,k)
-            read (ithep,*)(aathet(l,i,j,k),l=1,ntheterm)
+      enddo
+      do iblock=1,2
+      do i=0,nthetyp
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+            read (ithep,'(6a)') res1
+            read (ithep,*) aa0thet(i,j,k,iblock)
+            read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm)
             read (ithep,*)
-     &       ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ccthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ddthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
+     &       ((bbthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ccthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ddthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (eethet(lll,ll,i,j,k,iblock),lll=1,nsingle)
+     &        ,ll=1,ntheterm2)
             read (ithep,*)
-     &      (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
-     &         ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
+     &      (((ffthet(llll,lll,ll,i,j,k,iblock),
+     &         ffthet(lll,llll,ll,i,j,k,iblock),
+     &         ggthet(llll,lll,ll,i,j,k,iblock),
+     &         ggthet(lll,llll,ll,i,j,k,iblock),
      &         llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
           enddo
         enddo
@@ -234,17 +243,54 @@ C
       do i=1,nthetyp
         do j=1,nthetyp
           do l=1,ntheterm
-            aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
-            aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
+            aathet(l,i,j,nthetyp+1,iblock)=0.0d0
+            aathet(l,nthetyp+1,i,j,iblock)=0.0d0
           enddo
-          aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
-          aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
+          aa0thet(i,j,nthetyp+1,iblock)=0.0d0
+          aa0thet(nthetyp+1,i,j,iblock)=0.0d0
         enddo
         do l=1,ntheterm
-          aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
+          aathet(l,nthetyp+1,i,nthetyp+1,iblock)=0.0d0
         enddo
-        aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
+        aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
       enddo
+      enddo
+C Substitution for D aminoacids from symmetry.
+      do iblock=1,2
+      do i=-nthetyp,0
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+           aa0thet(i,j,k,iblock)=aa0thet(-i,-j,-k,iblock)
+           do l=1,ntheterm
+           aathet(l,i,j,k,iblock)=aathet(l,-i,-j,-k,iblock)
+           enddo
+           do ll=1,ntheterm2
+            do lll=1,nsingle
+            bbthet(lll,ll,i,j,k,iblock)=bbthet(lll,ll,-i,-j,-k,iblock)
+            ccthet(lll,ll,i,j,k,iblock)=-ccthet(lll,ll,-i,-j,-k,iblock)
+            ddthet(lll,ll,i,j,k,iblock)=ddthet(lll,ll,-i,-j,-k,iblock)
+            eethet(lll,ll,i,j,k,iblock)=-eethet(lll,ll,-i,-j,-k,iblock)
+            enddo
+          enddo
+          do ll=1,ntheterm3
+           do lll=2,ndouble
+            do llll=1,lll-1
+            ffthet(llll,lll,ll,i,j,k,iblock)=
+     &      ffthet(llll,lll,ll,-i,-j,-k,iblock)
+            ffthet(lll,llll,ll,i,j,k,iblock)=
+     &      ffthet(lll,llll,ll,-i,-j,-k,iblock)
+            ggthet(llll,lll,ll,i,j,k,iblock)=
+     &      -ggthet(llll,lll,ll,-i,-j,-k,iblock)
+            ggthet(lll,llll,ll,i,j,k,iblock)=
+     &      -ggthet(lll,llll,ll,-i,-j,-k,iblock)
+            enddo !ll
+           enddo  !lll  
+          enddo   !llll
+         enddo    !k
+        enddo     !j
+       enddo      !i
+      enddo       !iblock
+
 C
 C Control printout of the coefficients of virtual-bond-angle potentials
 C
@@ -256,16 +302,16 @@ C
               write (iout,'(//4a)')
      &         'Type ',onelett(i),onelett(j),onelett(k)
               write (iout,'(//a,10x,a)') " l","a[l]"
-              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
+              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
               write (iout,'(i2,1pe15.5)')
-     &           (l,aathet(l,i,j,k),l=1,ntheterm)
+     &           (l,aathet(l,i,j,k,iblock),l=1,ntheterm)
             do l=1,ntheterm2
               write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))')
      &          "b",l,"c",l,"d",l,"e",l
               do m=1,nsingle
                 write (iout,'(i2,4(1pe15.5))') m,
-     &          bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
-     &          ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
+     &          bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock),
+     &          ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock)
               enddo
             enddo
             do l=1,ntheterm3
@@ -274,8 +320,10 @@ C
               do m=2,ndouble
                 do n=1,m-1
                   write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
-     &              ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
-     &              ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
+     &              ffthet(n,m,l,i,j,k,iblock),
+     &              ffthet(m,n,l,i,j,k,iblock),
+     &              ggthet(n,m,l,i,j,k,iblock),
+     &              ggthet(m,n,l,i,j,k,iblock)
                 enddo
               enddo
             enddo

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index 80ae41d..c9ac2a3 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -295,7 +295,7 @@ C
 C Read the parameters of Utheta determined from ab initio surfaces
 C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
 C
-      write (iout,*) "tu dochodze"
+c      write (iout,*) "tu dochodze"
       read (ithep,*) nthetyp,ntheterm,ntheterm2,
      &  ntheterm3,nsingle,ndouble
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
@@ -303,7 +303,7 @@ C
       do i=-ntyp1,-1
         ithetyp(i)=-ithetyp(-i)
       enddo
-      write (iout,*) "tu dochodze"
+c      write (iout,*) "tu dochodze"
       do iblock=1,2
       do i=-maxthetyp,maxthetyp
         do j=-maxthetyp,maxthetyp

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 8303bc2..75d67e1 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -228,7 +228,7 @@ C
      &   +wturn3*fact(2)*gel_loc_turn3(i)
      &   +wturn6*fact(5)*gel_loc_turn6(i)
      &   +wel_loc*fact(2)*gel_loc_loc(i)
-     &   +wsccor*fact(1)*gsccor_loc(i)
+c     &   +wsccor*fact(1)*gsccor_loc(i)
       enddo
       endif
       return
@@ -369,6 +369,7 @@ cd    print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw_t=0.0d0
       do i=iatsc_s,iatsc_e
         itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -383,6 +384,7 @@ cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
 cd   &                  'iend=',iend(i,iint)
           do j=istart(i,iint),iend(i,iint)
             itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -540,6 +542,7 @@ c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw_t=0.0d0
       do i=iatsc_s,iatsc_e
         itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -550,6 +553,7 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -3436,11 +3440,13 @@ C
       etheta=0.0D0
 c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
       do i=ithet_start,ithet_end
+        if (iabs(itype(i+1)).eq.20) iblock=2
+        if (iabs(itype(i+1)).ne.20) iblock=1
         dethetai=0.0d0
         dephii=0.0d0
         dephii1=0.0d0
         theti2=0.5d0*theta(i)
-        ityp2=ithetyp(iabs(itype(i-1)))
+        ityp2=ithetyp((itype(i-1)))
         do k=1,nntheterm
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
@@ -3473,7 +3479,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
 #else
           phii1=phi(i+1)
 #endif
-          ityp3=ithetyp(iabs(itype(i)))
+          ityp3=ithetyp((itype(i)))
           do k=1,nsingle
             cosph2(k)=dcos(k*phii1)
             sinph2(k)=dsin(k*phii1)
@@ -3489,7 +3495,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
 c        write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
 c     &   " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
 c        call flush(iout)
-        ethetai=aa0thet(ityp1,ityp2,ityp3)
+        ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
         do k=1,ndouble
           do l=1,k-1
             ccl=cosph1(l)*cosph2(k-l)
@@ -3511,11 +3517,12 @@ c        call flush(iout)
         enddo
         endif
         do k=1,ntheterm
-          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
-          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
+          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
+          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
      &      *coskt(k)
           if (lprn)
-     &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
+     &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3,
+     &      iblock),
      &     " ethetai",ethetai
         enddo
         if (lprn) then
@@ -3534,24 +3541,24 @@ c        call flush(iout)
         endif
         do m=1,ntheterm2
           do k=1,nsingle
-            aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
-     &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
-     &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
-     &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
+            aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
+     &         +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
+     &         +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
+     &         +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
             ethetai=ethetai+sinkt(m)*aux
             dethetai=dethetai+0.5d0*m*aux*coskt(m)
             dephii=dephii+k*sinkt(m)*(
-     &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
-     &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
+     &          ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
+     &          bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
             dephii1=dephii1+k*sinkt(m)*(
-     &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
-     &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
+     &          eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
+     &          ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
             if (lprn)
      &      write (iout,*) "m",m," k",k," bbthet",
-     &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
-     &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
-     &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
-     &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &         bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
+     &         ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
+     &         ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
+     &         eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
           enddo
         enddo
         if (lprn)
@@ -3559,28 +3566,29 @@ c        call flush(iout)
         do m=1,ntheterm3
           do k=2,ndouble
             do l=1,k-1
-              aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
+              aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
               ethetai=ethetai+sinkt(m)*aux
               dethetai=dethetai+0.5d0*m*coskt(m)*aux
               dephii=dephii+l*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
               dephii1=dephii1+(k-l)*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
               if (lprn) then
               write (iout,*) "m",m," k",k," l",l," ffthet",
-     &            ffthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &            ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ethetai",
+     &            ethetai
               write (iout,*) cosph1ph2(l,k)*sinkt(m),
      &            cosph1ph2(k,l)*sinkt(m),
      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
@@ -3944,7 +3952,7 @@ C     &   dc_norm(3,i+nres)
           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
         enddo
         do j = 1,3
-          z_prime(j) = -uz(j,i-1)
+          z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
         enddo     
 c       write (2,*) "i",i
 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
@@ -3966,7 +3974,7 @@ c
         do j = 1,3
           xx = xx + x_prime(j)*dc_norm(j,i+nres)
           yy = yy + y_prime(j)*dc_norm(j,i+nres)
-          zz = zz + dsign(1.0,itype(i))*z_prime(j)*dc_norm(j,i+nres)
+          zz = zz + z_prime(j)*dc_norm(j,i+nres)
         enddo
 
         xxtab(i)=xx
@@ -3984,7 +3992,7 @@ c        write (2,*) "xx",xx," yy",yy," zz",zz
 Cc diagnostics - remove later
         xx1 = dcos(alph(2))
         yy1 = dsin(alph(2))*dcos(omeg(2))
-        zz1 = -dsign(1.0,itype(i))*dsin(alph(2))*dsin(omeg(2))
+        zz1 = -dsign(1.0d0,itype(i))*dsin(alph(2))*dsin(omeg(2))
         write(2,'(3f8.1,3f9.3,1x,3f9.3)') 
      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
      &    xx1,yy1,zz1
@@ -4155,8 +4163,11 @@ c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
          dZZ_Ci1(k)=0.0d0
          dZZ_Ci(k)=0.0d0
          do j=1,3
-           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
-           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
+            dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
+     & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+            dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
+     &  *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+
          enddo
           
          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
@@ -4621,7 +4632,7 @@ c     &gloc_sc(intertyp,i-3,icg)
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
      &  (v1sccor(j,intertyp,itori,itori1),j=1,6)
      & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
-        gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
+c        gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
        enddo !intertyp
       enddo
 c        do i=1,nres
@@ -4734,9 +4745,9 @@ c------------------------------------------------------------------------------
       integer dimen1,dimen2,atom,indx
       double precision buffer(dimen1,dimen2)
       double precision zapas 
-      common /contacts_hb/ zapas(3,20,maxres,7),
-     &   facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
-     &         num_cont_hb(maxres),jcont_hb(20,maxres)
+      common /contacts_hb/ zapas(3,ntyp,maxres,7),
+     &   facont_hb(ntyp,maxres),ees0p(ntyp,maxres),ees0m(ntyp,maxres),
+     &         num_cont_hb(maxres),jcont_hb(ntyp,maxres)
       num_kont=num_cont_hb(atom)
       do i=1,num_kont
         do k=1,7
@@ -4759,9 +4770,10 @@ c------------------------------------------------------------------------------
       integer dimen1,dimen2,atom,indx
       double precision buffer(dimen1,dimen2)
       double precision zapas 
-      common /contacts_hb/ zapas(3,20,maxres,7),
-     &         facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
-     &         num_cont_hb(maxres),jcont_hb(20,maxres)
+      common /contacts_hb/ zapas(3,ntyp,maxres,7),
+     &         facont_hb(ntyp,maxres),ees0p(ntyp,maxres),
+     &         ees0m(ntyp,maxres),
+     &         num_cont_hb(maxres),jcont_hb(ntyp,maxres)
       num_kont=buffer(1,indx+26)
       num_kont_old=num_cont_hb(atom)
       num_cont_hb(atom)=num_kont+num_kont_old

diff --git a/source/wham/src/initialize_p.F b/source/wham/src/initialize_p.F
index b27cd2d..f975efb 100644 (file)
--- a/source/wham/src/initialize_p.F
+++ b/source/wham/src/initialize_p.F
@@ -42,7 +42,9 @@ C
       igeom=  8
       intin=  9
       ithep= 11
+      ithep_pdb=51
       irotam=12
+      irotam_pdb=52
       itorp= 13
       itordp= 23
       ielep= 14

diff --git a/source/wham/src/parmread.F b/source/wham/src/parmread.F
index 29f1021..6f09ed7 100644 (file)
--- a/source/wham/src/parmread.F
+++ b/source/wham/src/parmread.F
@@ -102,7 +102,7 @@ c Return if not own parameters
       call reads(controlcard,"TORDPAR",tordname_t,tordname)
       open (itordp,file=tordname_t,status='old')
       rewind(itordp)
-      call reads(controlcard,"SCCORAR",sccorname_t,sccorname)
+      call reads(controlcard,"SCCORPAR",sccorname_t,sccorname)
       open (isccor,file=sccorname_t,status='old')
       rewind(isccor)
       call reads(controlcard,"FOURIER",fouriername_t,fouriername)
@@ -299,46 +299,57 @@ C
      &  ntheterm3,nsingle,ndouble
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
       read (ithep,*) (ithetyp(i),i=1,ntyp1)
-      do i=1,maxthetyp
-        do j=1,maxthetyp
-          do k=1,maxthetyp
-            aa0thet(i,j,k)=0.0d0
+      do i=-ntyp1,-1
+        ithetyp(i)=-ithetyp(-i)
+      enddo
+c      write (iout,*) "tu dochodze"
+      do iblock=1,2
+      do i=-maxthetyp,maxthetyp
+        do j=-maxthetyp,maxthetyp
+          do k=-maxthetyp,maxthetyp
+            aa0thet(i,j,k,iblock)=0.0d0
             do l=1,ntheterm
-              aathet(l,i,j,k)=0.0d0
+              aathet(l,i,j,k,iblock)=0.0d0
             enddo
             do l=1,ntheterm2
               do m=1,nsingle
-                bbthet(m,l,i,j,k)=0.0d0
-                ccthet(m,l,i,j,k)=0.0d0
-                ddthet(m,l,i,j,k)=0.0d0
-                eethet(m,l,i,j,k)=0.0d0
+                bbthet(m,l,i,j,k,iblock)=0.0d0
+                ccthet(m,l,i,j,k,iblock)=0.0d0
+                ddthet(m,l,i,j,k,iblock)=0.0d0
+                eethet(m,l,i,j,k,iblock)=0.0d0
               enddo
             enddo
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                 ffthet(mm,m,l,i,j,k)=0.0d0
-                 ggthet(mm,m,l,i,j,k)=0.0d0
+                 ffthet(mm,m,l,i,j,k,iblock)=0.0d0
+                 ggthet(mm,m,l,i,j,k,iblock)=0.0d0
                 enddo
               enddo
             enddo
           enddo
         enddo
+      enddo 
       enddo
-      do i=1,nthetyp
-        do j=1,nthetyp
-          do k=1,nthetyp
-            read (ithep,'(3a)') res1,res2,res3
-            read (ithep,*) aa0thet(i,j,k)
-            read (ithep,*)(aathet(l,i,j,k),l=1,ntheterm)
+
+      do iblock=1,2
+      do i=0,nthetyp
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+            read (ithep,'(6a)') res1
+            read (ithep,*) aa0thet(i,j,k,iblock)
+            read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm)
             read (ithep,*)
-     &       ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ccthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ddthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
+     &       ((bbthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ccthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ddthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (eethet(lll,ll,i,j,k,iblock),lll=1,nsingle)
+     &        ,ll=1,ntheterm2)
             read (ithep,*)
-     &      (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
-     &         ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
+     &      (((ffthet(llll,lll,ll,i,j,k,iblock),
+     &      ffthet(lll,llll,ll,i,j,k,iblock),
+     &         ggthet(llll,lll,ll,i,j,k,iblock)
+     &        ,ggthet(lll,llll,ll,i,j,k,iblock),
      &         llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
           enddo
         enddo
@@ -350,17 +361,53 @@ C
       do i=1,nthetyp
         do j=1,nthetyp
           do l=1,ntheterm
-            aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
-            aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
+            aathet(l,i,j,nthetyp+1,iblock)=0.0d0
+            aathet(l,nthetyp+1,i,j,iblock)=0.0d0
           enddo
-          aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
-          aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
+          aa0thet(i,j,nthetyp+1,iblock)=0.0d0
+          aa0thet(nthetyp+1,i,j,iblock)=0.0d0
         enddo
         do l=1,ntheterm
-          aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
+          aathet(l,nthetyp+1,i,nthetyp+1,iblock)=0.0d0
         enddo
-        aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
+        aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
+      enddo
       enddo
+C Substitution for D aminoacids from symmetry.
+      do iblock=1,2
+      do i=-nthetyp,0
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+           aa0thet(i,j,k,iblock)=aa0thet(-i,-j,-k,iblock)
+           do l=1,ntheterm
+           aathet(l,i,j,k,iblock)=aathet(l,-i,-j,-k,iblock)
+           enddo
+           do ll=1,ntheterm2
+            do lll=1,nsingle
+            bbthet(lll,ll,i,j,k,iblock)=bbthet(lll,ll,-i,-j,-k,iblock)
+            ccthet(lll,ll,i,j,k,iblock)=-ccthet(lll,ll,-i,-j,-k,iblock)
+            ddthet(lll,ll,i,j,k,iblock)=ddthet(lll,ll,-i,-j,-k,iblock)
+            eethet(lll,ll,i,j,k,iblock)=-eethet(lll,ll,-i,-j,-k,iblock)
+            enddo
+          enddo
+          do ll=1,ntheterm3
+           do lll=2,ndouble
+            do llll=1,lll-1
+            ffthet(llll,lll,ll,i,j,k,iblock)=
+     &      ffthet(llll,lll,ll,-i,-j,-k,iblock)
+            ffthet(lll,llll,ll,i,j,k,iblock)=
+     &      ffthet(lll,llll,ll,-i,-j,-k,iblock)
+            ggthet(llll,lll,ll,i,j,k,iblock)=
+     &      -ggthet(llll,lll,ll,-i,-j,-k,iblock)
+            ggthet(lll,llll,ll,i,j,k,iblock)=
+     &      -ggthet(lll,llll,ll,-i,-j,-k,iblock)
+            enddo !ll
+           enddo  !lll  
+          enddo   !llll
+         enddo    !k
+        enddo     !j
+       enddo      !i
+      enddo       !iblock
 C
 C Control printout of the coefficients of virtual-bond-angle potentials
 C
@@ -372,16 +419,16 @@ C
               write (iout,'(//4a)')
      &         'Type ',onelett(i),onelett(j),onelett(k)
               write (iout,'(//a,10x,a)') " l","a[l]"
-              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
+              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
               write (iout,'(i2,1pe15.5)')
-     &           (l,aathet(l,i,j,k),l=1,ntheterm)
+     &           (l,aathet(l,i,j,k,iblock),l=1,ntheterm)
             do l=1,ntheterm2
               write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))')
      &          "b",l,"c",l,"d",l,"e",l
               do m=1,nsingle
                 write (iout,'(i2,4(1pe15.5))') m,
-     &          bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
-     &          ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
+     &          bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock),
+     &          ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock)
               enddo
             enddo
             do l=1,ntheterm3
@@ -390,8 +437,10 @@ C
               do m=2,ndouble
                 do n=1,m-1
                   write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
-     &              ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
-     &              ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
+     &              ffthet(n,m,l,i,j,k,iblock),
+     &              ffthet(m,n,l,i,j,k,iblock),
+     &              ggthet(n,m,l,i,j,k,iblock),
+     &              ggthet(m,n,l,i,j,k,iblock)
                 enddo
               enddo
             enddo