diff --git a/tab2genetic.f b/tab2genetic.f index fa28fa5..712203f 100644 --- a/tab2genetic.f +++ b/tab2genetic.f @@ -4,10 +4,11 @@ include 'nnparams.incl' include 'JTmod.incl' - integer, parameter :: infile=100 + integer, parameter :: infile=100,enfile=101 character(len=2048) line real*8 cart(3,4),qint(maxnin) + real*8 energies(4) ! useless crap written in table1 real*8 tmp @@ -16,28 +17,42 @@ parameter (lfmt='(A)',ofmt='(A)') integer, parameter :: uerr=error_unit, uout=6 - integer j + integer j,k call getarg(0,binary) - if (iargc().lt.1) then - write(uerr,ofmt) 'ERROR: Missing first argument FILENAME.' + if (iargc().lt.2) then + write(uerr,ofmt) 'ERROR: Missing madatory argument.' write(uerr,ofmt) trim(binary) - > // ' FILENAME' + > // ' CART_FILENAME EN_FILENAME' stop endif call getarg(1,infile_name) write(uerr,ofmt) ' Input file: '//trim(infile_name) open(infile,file=trim(infile_name),status='old',action='read') + call getarg(2,infile_name) + write(uerr,ofmt) ' Energy file: '//trim(infile_name) + open(enfile,file=trim(infile_name),status='old',action='read') do read(infile,lfmt,err=403,end=404) line cart(:,1)=0 read(line,*,err=405,end=403) tmp, cart(1:3,2:4) call cart2int(cart,qint) -! order: xs,ys,xb,yb,a,b - write(uout,'(6F20.6)') (qint(pat_index(j)), j=2,5), - > qint(pat_index(1)), qint(pat_index(6)) + do + read(enfile,lfmt,err=400,end=404) line + read(line,*,err=400,end=400) tmp,energies + exit + 400 cycle + enddo +! order: E, xs,ys,xb,yb,a,b + do k=1,4 + write(uout,'(F15.8,6F20.6)') + > energies(k), + > (qint(pat_index(j)), j=2,5), + > qint(pat_index(1)), + > qint(pat_index(6)) + enddo 403 cycle 404 exit 405 write(uerr,*) 'WARNING: MALFORMED LINE: "' @@ -45,4 +60,5 @@ enddo close(infile) + close(enfile) end program