X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fxdrfpdb%2Fsrc-M%2Fgeomout.F;h=4b871b8fd7309e0388b229ad5464984db5bddf71;hb=a60cf8edb4a3e46f42d39c96fcc817cb44d7a5c5;hp=e356fd2000ec097100e55a283707dafaced0d651;hpb=c0b48650276909d82678d8b4263049fd1ae77887;p=unres.git diff --git a/source/xdrfpdb/src-M/geomout.F b/source/xdrfpdb/src-M/geomout.F index e356fd2..4b871b8 100644 --- 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 @@ -102,12 +103,13 @@ 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