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cart2int_NH3
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include energy file in generation.

This commit is contained in:
David Williams 2024-10-22 15:47:06 +02:00
parent f8314098f6
commit a6728f01b1
1 changed files with 24 additions and 8 deletions
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32
tab2genetic.f
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@ -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