X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fgeomout.F;h=457b3cfc044fa07faf8023de56bd0d9dc8bae73a;hb=099575234effbe5135b0cc8d8c25a9651ee96282;hp=5a6130540ec7781afed8ec7b1fe76c6f15a46261;hpb=5e13bfdf2c98103be8166d5d2bbf9269c40e63a4;p=unres.git

diff --git a/source/cluster/wham/src-M/geomout.F b/source/cluster/wham/src-M/geomout.F
index 5a61305..457b3cf 100644
--- a/source/cluster/wham/src-M/geomout.F
+++ b/source/cluster/wham/src-M/geomout.F
@@ -10,7 +10,8 @@
       include 'COMMON.SBRIDGE'
       include 'COMMON.TEMPFAC'
       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 (ipdb,'(3a,1pe15.5,a,0pf7.2)') 'REMARK ',tytul(:20),
      &  ' ENERGY ',etot,' RMS ',rmsd
@@ -19,7 +20,7 @@
       ires=0
       do i=nnt,nct
         iti=itype(i)
-        if (iti.eq.21) then
+        if (iti.eq.ntyp1) then
           ichain=ichain+1
           ires=0
           write (ipdb,'(a)') 'TER'
@@ -27,23 +28,23 @@
         ires=ires+1
         iatom=iatom+1
         ica(i)=iatom
-        write (ipdb,10) iatom,restyp(iti),chainid(ichain),
+        write (ipdb,10) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
      &     ires,(c(j,i),j=1,3),1.0d0,tempfac(1,i)
         if (iti.ne.10) then
           iatom=iatom+1
-          write (ipdb,20) iatom,restyp(iti),chainid(ichain),
+          write (ipdb,20) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
      &      ires,(c(j,nres+i),j=1,3),1.0d0,tempfac(2,i)
         endif
         endif
       enddo
       write (ipdb,'(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 (ipdb,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 (ipdb,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 (ipdb,30) ica(i),ica(i)+1
         endif
       enddo