X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fxdrfpdb%2Fsrc%2Fgeomout.F;h=07e344e6dae0d546c8582c05ae6cdb5169df5b49;hb=f993ab6738b32897a396baeb156285885fddc002;hp=af7043b527109a809b8fde235fd98b6da28db90a;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/xdrfpdb/src/geomout.F b/source/xdrfpdb/src/geomout.F
index af7043b..07e344e 100644
--- a/source/xdrfpdb/src/geomout.F
+++ b/source/xdrfpdb/src/geomout.F
@@ -7,76 +7,77 @@
       include 'COMMON.IOUNITS'
       include 'COMMON.HEADER'
       include 'COMMON.SBRIDGE'
-c      include 'COMMON.DISTFIT'
+      include 'COMMON.DISTFIT'
 c      include 'COMMON.MD'
       character*50 tytul
       dimension ica(maxres)
       write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
+#ifdef SECONDARY
 cmodel      write (iunit,'(a5,i6)') 'MODEL',1
-c      if (nhfrag.gt.0) then
-c       do j=1,nhfrag
-c        iti=itype(hfrag(1,j))
-c        itj=itype(hfrag(2,j))
-c        if (j.lt.10) then
-c           write (iunit,'(a5,i5,1x,a1,i1,2x,a3,i7,2x,a3,i7,i3,t76,i5)') 
-c     &           'HELIX',j,'H',j,
-c     &           restyp(iti),hfrag(1,j)-1,
-c     &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
-c        else
-c             write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)') 
-c     &           'HELIX',j,'H',j,
-c     &           restyp(iti),hfrag(1,j)-1,
-c     &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
-c        endif
-c       enddo
-c      endif
+      if (nhfrag.gt.0) then
+       do j=1,nhfrag
+        iti=itype(hfrag(1,j))
+        itj=itype(hfrag(2,j))
+        if (j.lt.10) then
+           write (iunit,'(a5,i5,1x,a1,i1,2x,a3,i7,2x,a3,i7,i3,t76,i5)') 
+     &           'HELIX',j,'H',j,
+     &           restyp(iti),hfrag(1,j)-1,
+     &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
+        else
+             write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)') 
+     &           'HELIX',j,'H',j,
+     &           restyp(iti),hfrag(1,j)-1,
+     &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
+        endif
+       enddo
+      endif
+
+      if (nbfrag.gt.0) then
+
+       do j=1,nbfrag
+
+        iti=itype(bfrag(1,j))
+        itj=itype(bfrag(2,j)-1)
+
+        write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3)') 
+     &           'SHEET',1,'B',j,2,
+     &           restyp(iti),bfrag(1,j)-1,
+     &           restyp(itj),bfrag(2,j)-2,0
+
+        if (bfrag(3,j).gt.bfrag(4,j)) then
+
+         itk=itype(bfrag(3,j))
+         itl=itype(bfrag(4,j)+1)
 
-c      if (nbfrag.gt.0) then
-c
-c       do j=1,nbfrag
-c
-c        iti=itype(bfrag(1,j))
-c        itj=itype(bfrag(2,j)-1)
-c
-c        write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3)') 
-c     &           'SHEET',1,'B',j,2,
-c     &           restyp(iti),bfrag(1,j)-1,
-c     &           restyp(itj),bfrag(2,j)-2,0
-c
-c        if (bfrag(3,j).gt.bfrag(4,j)) then
-c
-c         itk=itype(bfrag(3,j))
-c         itl=itype(bfrag(4,j)+1)
-c
-c         write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3,
-c     &              2x,a1,2x,a3,i6,3x,a1,2x,a3,i6)') 
-c     &           'SHEET',2,'B',j,2,
-c     &           restyp(itl),bfrag(4,j),
-c     &           restyp(itk),bfrag(3,j)-1,-1,
-c     &           "N",restyp(itk),bfrag(3,j)-1,
-c     &           "O",restyp(iti),bfrag(1,j)-1
-c
-c        else
-c
-c         itk=itype(bfrag(3,j))
-c         itl=itype(bfrag(4,j)-1)
-c
-c
-c        write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3,
-c     &              2x,a1,2x,a3,i6,3x,a1,2x,a3,i6)') 
-c     &           'SHEET',2,'B',j,2,
-c     &           restyp(itk),bfrag(3,j)-1,
-c     &           restyp(itl),bfrag(4,j)-2,1,
-c     &           "N",restyp(itk),bfrag(3,j)-1,
-c     &           "O",restyp(iti),bfrag(1,j)-1
-c
-c
-c
-c        endif
-c         
-c       enddo
-c      endif 
+         write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3,
+     &              2x,a1,2x,a3,i6,3x,a1,2x,a3,i6)') 
+     &           'SHEET',2,'B',j,2,
+     &           restyp(itl),bfrag(4,j),
+     &           restyp(itk),bfrag(3,j)-1,-1,
+     &           "N",restyp(itk),bfrag(3,j)-1,
+     &           "O",restyp(iti),bfrag(1,j)-1
 
+        else
+
+         itk=itype(bfrag(3,j))
+         itl=itype(bfrag(4,j)-1)
+
+
+        write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3,
+     &              2x,a1,2x,a3,i6,3x,a1,2x,a3,i6)') 
+     &           'SHEET',2,'B',j,2,
+     &           restyp(itk),bfrag(3,j)-1,
+     &           restyp(itl),bfrag(4,j)-2,1,
+     &           "N",restyp(itk),bfrag(3,j)-1,
+     &           "O",restyp(iti),bfrag(1,j)-1
+
+
+
+        endif
+         
+       enddo
+      endif 
+#endif
       if (nss.gt.0) then
         do i=1,nss
           write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)')