Adam's unres update

[unres.git] / source / unres / src-HCD-5D / geomout.F

diff --git a/source/unres/src-HCD-5D/geomout.F b/source/unres/src-HCD-5D/geomout.F
index d1a3a87..3dcde10 100644 (file)
--- a/source/unres/src-HCD-5D/geomout.F
+++ b/source/unres/src-HCD-5D/geomout.F
@@ -16,7 +16,10 @@
 #endif
       character*50 tytul
       integer iunit
-      character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
+      character*1 chainid(52) /'A','B','C','D','E','F','G','H','I','J',
+     & 'K','L','M','N','O','P','Q','R','S','T','U','V','W','X','Y','Z',
+     & 'a','b','c','d','e','f','g','h','i','j','k','l','m','n','o','p',
+     & 'q','r','s','t','u','v','w','x','y','z'/
       integer ica(maxres)
       integer i,j,k,iti,itj,itk,itl,iatom,ichain,ires
       double precision etot
@@ -90,8 +93,8 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
         do i=1,nss
          if (dyn_ss) then
           write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)') 
-     &         'SSBOND',i,'CYS',idssb(i)-nnt+1,
-     &                    'CYS',jdssb(i)-nnt+1
+     &         'SSBOND',i,'CYS',iss(idssb(i))-nnt+1,
+     &                    'CYS',iss(jdssb(i))-nnt+1
          else
           write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)') 
      &         'SSBOND',i,'CYS',ihpb(i)-nnt+1-nres,
@@ -107,9 +110,10 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
         iti=itype(i)
         if ((iti.eq.ntyp1).and.((itype(i+1)).eq.ntyp1)) then
           ichain=ichain+1
+          if (ichain.gt.52) ichain=1
           ires=0
           write (iunit,'(a)') 'TER'
-        else
+        else if (iti.ne.ntyp1) then
         ires=ires+1
         iatom=iatom+1
         ica(i)=iatom
@@ -149,7 +153,7 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
       write (iunit,'(a6)') 'ENDMDL'     
   10  FORMAT ('ATOM',I7,'  CA  ',A3,1X,A1,I4,4X,3F8.3,f15.3)
   20  FORMAT ('ATOM',I7,'  CB  ',A3,1X,A1,I4,4X,3F8.3,f15.3)
-  30  FORMAT ('CONECT',8I5)
+  30  FORMAT ('CONECT',8I7)
       return
       end
 c------------------------------------------------------------------------------
@@ -541,7 +545,7 @@ C          print *,'A CHUJ',potEcomp(23)
           if(itime.eq.0) then
            write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
      &                                                     ",31a12)"
-           write (istat,format) "#","",
+           write (istat,format) "#"," ",
      &      (ename(print_order(i)),i=1,nprint_ene)
           endif
           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,