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cutline.f90
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cutline.f90
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! CARACAL - Ring polymer molecular dynamics and rate constant calculations
! on black-box generated potential energy surfaces
!
! Copyright (c) 2023 by Julien Steffen ([email protected])
! Stefan Grimme ([email protected]) (QMDFF code)
!
! Permission is hereby granted, free of charge, to any person obtaining a
! copy of this software and associated documentation files (the "Software"),
! to deal in the Software without restriction, including without limitation
! the rights to use, copy, modify, merge, publish, distribute, sublicense,
! and/or sell copies of the Software, and to permit persons to whom the
! Software is furnished to do so, subject to the following conditions:
!
! The above copyright notice and this permission notice shall be included in
! all copies or substantial portions of the Software.
!
! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
! THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
! FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
! DEALINGS IN THE SOFTWARE.
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! subroutine cutline: cuts the at blanks and tabstops and returns
! all floats and strings in order of occurence
!
! part of QMDFF
!
subroutine cutline(line,floats,strings)
implicit none
real(kind=8)::floats(*),num
character(len=128)::line,str,stmp
character(len=80)::strings(3)
character(len=1)::digit
integer::i,ty,cs,cf
stmp=''
cs=1
cf=1
strings(:)=''
do i=1,len(trim(line))
digit=line(i:i)
!
! should exclude tabstops and blanks, 9 is ascii code for tab
!
if (digit.ne.' '.and.digit.ne.char(9)) then
stmp=trim(stmp)//trim(digit)
else if (stmp.ne.'') then
!
! get type of string, 0=number, 1=character
!
call checktype(stmp,num,str,ty)
if (ty.eq.0) then
floats(cf)=num
cf=cf+1
else if (ty.eq.1) then
strings(cs)=str
cs=cs+1
else
write(10,*)'Problem in checktype, must abort'
exit
end if
stmp=''
end if
!
! special case: end of line
!
if (i.eq.len(trim(line))) then
call checktype(stmp,num,str,ty)
if (ty.eq.0) then
floats(cf)=num
cf=cf+1
else if (ty.eq.1) then
strings(cs)=str
cs=cs+1
else
write(10,*)'Problem in checktype, must abort'
exit
end if
stmp=''
end if
end do
return
end subroutine cutline