Small changes in source src_CSA_DiL. Compilation works now

diff --git a/bin/unres/CSA/unres_dfa_csa-Yi.exe b/bin/unres/CSA/unres_dfa_csa-Yi.exe
index 55d5689..30642a1 100755 (executable)
Binary files a/bin/unres/CSA/unres_dfa_csa-Yi.exe and b/bin/unres/CSA/unres_dfa_csa-Yi.exe differ

diff --git a/source/unres/src_CSA_DiL/COMMON.LOCAL b/source/unres/src_CSA_DiL/COMMON.LOCAL
index de5b2fc..23413fb 100644 (file)
--- a/source/unres/src_CSA_DiL/COMMON.LOCAL
+++ b/source/unres/src_CSA_DiL/COMMON.LOCAL
@@ -2,13 +2,13 @@
      &  sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0
       integer nlob
 C Parameters of the virtual-bond-angle probability distribution
-      common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp),-1:1,-1:1),
+      common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1),
      &  bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp),
      &  gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp),
      &  sigc0(-ntyp:ntyp)
 C Parameters of the side-chain probability distribution
       common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
-     &  censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp,ntyp),
+     &  censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
      &  dsc0(ntyp1),
      &    nlob(ntyp1)
 C Parameters of ab initio-derived potential of virtual-bond-angle bending

diff --git a/source/unres/src_CSA_DiL/COMMON.TORSION b/source/unres/src_CSA_DiL/COMMON.TORSION
index a51c1a9..3c9ae39 100644 (file)
--- a/source/unres/src_CSA_DiL/COMMON.TORSION
+++ b/source/unres/src_CSA_DiL/COMMON.TORSION
@@ -7,13 +7,13 @@ C Torsional constants of the rotation about virtual-bond dihedral angles
      &    vlor1(maxlor,maxtor,maxtor),
      &    vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
      &    itortyp(-ntyp:ntyp),ntortyp,
-     &    nterm(-maxtor,maxtor,-maxtor:maxtor,2),
-     &    nlor(-maxtor:maxtor,-maxtor:maxtor,2) 
+     &     nterm(-maxtor:maxtor,-maxtor:maxtor,2),
+     &     nlor(-maxtor:maxtor,-maxtor:maxtor,2) 
      &    ,nterm_old
 C 6/23/01 - constants for double torsionals
       double precision v1c,v1s,v2c,v2s
       integer ntermd_1,ntermd_2
-common /torsiond/ 
+      common /torsiond/ 
      &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
      &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
      &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
@@ -30,4 +30,4 @@ C           surface
      &    ,cc(2,2,-maxtor:maxtor),
      &    dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor),
      &    ctilde(2,2,-maxtor:maxtor),
-     &    dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor,maxtor),nloctyp
+     &    dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor:maxtor),nloctyp

diff --git a/source/unres/src_CSA_DiL/energy_p_new_barrier.F b/source/unres/src_CSA_DiL/energy_p_new_barrier.F
index b4e0b64..c1e8ad3 100644 (file)
--- a/source/unres/src_CSA_DiL/energy_p_new_barrier.F
+++ b/source/unres/src_CSA_DiL/energy_p_new_barrier.F
@@ -4485,9 +4485,6 @@ c     write (*,'(a,i2)') 'EBEND ICG=',icg
       do i=ithet_start,ithet_end
 C Zero the energy function and its derivative at 0 or pi.
         call splinthet(theta(i),0.5d0*delta,ss,ssd)
-<<<<<<< HEAD
-        it=iabs(itype(i-1))
-=======
         it=itype(i-1)
         ichir1=isign(1,itype(i-2))
         ichir2=isign(1,itype(i))
@@ -4501,7 +4498,6 @@ C Zero the energy function and its derivative at 0 or pi.
          ichir21=isign(1,itype(i))
          ichir22=isign(1,itype(i))
         endif
->>>>>>> bartek2
         if (i.gt.3) then
 #ifdef OSF
          phii=phi(i)

diff --git a/source/unres/src_CSA_DiL/initialize_p.F b/source/unres/src_CSA_DiL/initialize_p.F
index 4c23815..015faac 100644 (file)
--- a/source/unres/src_CSA_DiL/initialize_p.F
+++ b/source/unres/src_CSA_DiL/initialize_p.F
@@ -135,35 +135,35 @@ C
       print '(a,$)','Inside initialize'
 c      call memmon_print_usage()
       do i=1,maxres2
-       do j=1,3
-         c(j,i)=0.0D0
-         dc(j,i)=0.0D0
+        do j=1,3
+          c(j,i)=0.0D0
+          dc(j,i)=0.0D0
         enddo
       enddo
       do i=1,maxres
-       do j=1,3
-         xloc(j,i)=0.0D0
+        do j=1,3
+         xloc(j,i)=0.0D0
         enddo
       enddo
       do i=1,ntyp
-       do j=1,ntyp
-         aa(i,j)=0.0D0
-         bb(i,j)=0.0D0
-         augm(i,j)=0.0D0
-         sigma(i,j)=0.0D0
-         r0(i,j)=0.0D0
-         chi(i,j)=0.0D0
+        do j=1,ntyp
+          aa(i,j)=0.0D0
+           bb(i,j)=0.0D0
+           augm(i,j)=0.0D0
+           sigma(i,j)=0.0D0
+           r0(i,j)=0.0D0
+           chi(i,j)=0.0D0
         enddo
-       do j=1,2
-         bad(i,j)=0.0D0
+        do j=1,2
+          bad(i,j)=0.0D0
         enddo
-       chip(i)=0.0D0
-       alp(i)=0.0D0
-       sigma0(i)=0.0D0
-       sigii(i)=0.0D0
-       rr0(i)=0.0D0
-       a0thet(i)=0.0D0
-       do j=1,2
+        chip(i)=0.0D0
+        alp(i)=0.0D0
+        sigma0(i)=0.0D0
+        sigii(i)=0.0D0
+        rr0(i)=0.0D0
+        a0thet(i)=0.0D0
+        do j=1,2
          do ichir1=-1,1
           do ichir2=-1,1
          athet(j,i,ichir1,ichir2)=0.0D0
@@ -171,40 +171,41 @@ c      call memmon_print_usage()
           enddo
          enddo
         enddo
-       do j=0,3
-         polthet(j,i)=0.0D0
+        do j=0,3
+           polthet(j,i)=0.0D0
         enddo
-       do j=1,3
-         gthet(j,i)=0.0D0
+        do j=1,3
+          gthet(j,i)=0.0D0
         enddo
-       theta0(i)=0.0D0
-       sig0(i)=0.0D0
-       sigc0(i)=0.0D0
-       do j=1,maxlob
-         bsc(j,i)=0.0D0
-         do k=1,3
-           censc(k,j,i)=0.0D0
+         theta0(i)=0.0D0
+         sig0(i)=0.0D0
+         sigc0(i)=0.0D0
+         do j=1,maxlob
+          bsc(j,i)=0.0D0
+           do k=1,3
+            censc(k,j,i)=0.0D0
           enddo
           do k=1,3
-           do l=1,3
-             gaussc(l,k,j,i)=0.0D0
+           do l=1,3
+            gaussc(l,k,j,i)=0.0D0
             enddo
           enddo
-         nlob(i)=0
+            nlob(i)=0
         enddo
       enddo
       nlob(ntyp1)=0
       dsc(ntyp1)=0.0D0
       do i=-maxtor,maxtor
-       itortyp(i)=0
-       do iblock=1,2
-       do j=-maxtor,maxtor
-         do k=1,maxterm
-           v1(k,j,i,iblock)=0.0D0
-           v2(k,j,i,iblock)=0.0D0
+        itortyp(i)=0
+         do iblock=1,2
+         do j=-maxtor,maxtor
+           do k=1,maxterm
+            v1(k,j,i,iblock)=0.0D0
+            v2(k,j,i,iblock)=0.0D0
           enddo
         enddo
       enddo
+      enddo
       do iblock=1,2
        do i=-maxtor,maxtor
         do j=-maxtor,maxtor
@@ -226,22 +227,22 @@ c      call memmon_print_usage()
       enddo !i
       enddo !i
       do i=1,maxres
-       itype(i)=0
-       itel(i)=0
+        itype(i)=0
+        itel(i)=0
       enddo
 C Initialize the bridge arrays
       ns=0
       nss=0 
       nhpb=0
       do i=1,maxss
-       iss(i)=0
+        iss(i)=0
       enddo
       do i=1,maxdim
-       dhpb(i)=0.0D0
+       dhpb(i)=0.0D0
       enddo
       do i=1,maxres
-       ihpb(i)=0
-       jhpb(i)=0
+        ihpb(i)=0
+        jhpb(i)=0
       enddo
 C
 C Initialize timing.

diff --git a/source/unres/src_CSA_DiL/parmread.F b/source/unres/src_CSA_DiL/parmread.F
index 595a399..44d0370 100644 (file)
--- a/source/unres/src_CSA_DiL/parmread.F
+++ b/source/unres/src_CSA_DiL/parmread.F
@@ -314,8 +314,9 @@ C
       endif
       write (2,*) "Start reading THETA_PDB"
       do i=1,ntyp
-        read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
-     &    (bthet(j,i),j=1,2)
+        read (ithep_pdb,*,err=111,end=111) a0thet(i),
+     &    (athet(j,i,1,1),j=1,2),
+     &    (bthet(j,i,1,1),j=1,2)
         read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
        read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
        read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
@@ -508,11 +509,11 @@ C
       enddo
 c      write (iout,*) 'ntortyp',ntortyp
       do i=0,ntortyp-1
-       do j=-ntortyp,ntortyp
+       do j=-ntortyp+1,ntortyp-1
          read (itorp,*,end=113,err=113) nterm(i,j,iblock),
-                 nlor(i,j,iblock)
+     &            nlor(i,j,iblock)
           nterm(-i,-j,iblock)=nterm(i,j,iblock)
-     &          nlor(i,j,iblock)
+          nlor(-i,-j,iblock)=nlor(i,j,iblock)
           v0ij=0.0d0
           si=-1.0d0
          do k=1,nterm(i,j,iblock)
@@ -563,8 +564,8 @@ C
         do j=-ntortyp+1,ntortyp-1
           do k=-ntortyp+1,ntortyp-1
             read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
-              write (iout,*) "OK onelett",
-     &         i,j,k,t1,t2,t3
+c              write (iout,*) "OK onelett",
+c     &         i,j,k,t1,t2,t3
 
             if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) 
      &        .or. t3.ne.toronelet(k)) then
@@ -641,7 +642,7 @@ C Matrix of D parameters for two dimesional fourier series
             write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
             do l=1,ntermd_2(i,j,k,iblock)
               write (iout,'(i5,20f10.5)') 
-     &         l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock))
+     &         l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)),
      &         (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock))
             enddo
             write (iout,*)
@@ -686,7 +687,6 @@ C
         write (iout,*) "Coefficients of the cumulants"
       endif
       read (ifourier,*) nloctyp
-      do i=1,nloctyp
       do i=0,nloctyp-1
         read (ifourier,*,end=115,err=115)
         read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)