ctest xdrf2pdb

[unres.git] / source / xdrfpdb / src-M / geomout.F

diff --git a/source/xdrfpdb/src-M/geomout.F b/source/xdrfpdb/src-M/geomout.F
index e8101a2..4b871b8 100644 (file)
--- a/source/xdrfpdb/src-M/geomout.F
+++ b/source/xdrfpdb/src-M/geomout.F
@@ -10,7 +10,8 @@
 c      include 'COMMON.DISTFIT'
 c      include 'COMMON.MD'
       character*50 tytul
-      character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
+      character*1 chainid(26) /'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'/
       dimension ica(maxres)
       write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
 cmodel      write (iunit,'(a5,i6)') 'MODEL',1
@@ -94,7 +95,7 @@ c      endif
         iatom=iatom+1
         ica(i)=iatom
         iti=itype(i)
-        if (iti.eq.21) then
+        if (iti.eq.ntyp1) then
           ichain=ichain+1
           ires=0
           write (iunit,'(a)') 'TER'
@@ -102,24 +103,25 @@ c      endif
         ires=ires+1
         iatom=iatom+1
         ica(i)=iatom
-        write (iunit,10) iatom,restyp(iti),chainid(ichain),
+        write (iunit,10) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
      &     ires,(c(j,i),j=1,3)!,vtot(i)
         if (iti.ne.10) then
           iatom=iatom+1
-          write (iunit,20) iatom,restyp(iti),chainid(ichain),
-     &     ires,(c(j,nres+i),j=1,3)!,
+          write (iunit,20) iatom,restyp(iti),
+     &     chainid(1+mod(ichain/2,26)),ires,(c(j,nres+i),j=1,3)
+!,
 !     &      vtot(i+nres)
         endif
         endif
       enddo
       write (iunit,'(a)') 'TER'
       do i=nnt,nct-1
-        if (itype(i).eq.21) cycle
-        if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+        if (itype(i).eq.ntyp1) cycle
+        if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
           write (iunit,30) ica(i),ica(i+1)
-        else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+        else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
           write (iunit,30) ica(i),ica(i+1),ica(i)+1
-        else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+        else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
           write (iunit,30) ica(i),ica(i)+1
         endif
       enddo