X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fgeomout.F;h=80d904dd095e8e990c34c6046dfbe53d0ed698b9;hb=a60cf8edb4a3e46f42d39c96fcc817cb44d7a5c5;hp=ec3ae46d938e62da9c9ad4ac9c16f9b306e48540;hpb=c0b48650276909d82678d8b4263049fd1ae77887;p=unres.git diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F index ec3ae46..80d904d 100644 --- a/source/unres/src_MD-M/geomout.F +++ b/source/unres/src_MD-M/geomout.F @@ -10,7 +10,9 @@ include 'COMMON.DISTFIT' 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 @@ -106,11 +108,11 @@ cmodel write (iunit,'(a5,i6)') 'MODEL',1 iatom=iatom+1 ica(i)=iatom if (iti.ne.ntyp1) then - 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), + write (iunit,20) iatom,restyp(iti),chainid(1+mod(ichain/2,26)), & ires,(c(j,nres+i),j=1,3), & vtot(i+nres) endif