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Enable hyphen separated range of atoms to modify mass #1179

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merged 5 commits into from
Feb 5, 2025
Merged

Enable hyphen separated range of atoms to modify mass #1179

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81236d3
enable hyphen separated range of atoms to modify mass
marcelmbn Feb 5, 2025
d8d4b79
Update src/constrain_param.f90
marcelmbn Feb 5, 2025
51986a6
cycle instead of return for single syntax error in comma-separated co…
marcelmbn Feb 5, 2025
e976333
rename ati to iat
marcelmbn Feb 5, 2025
cd4340e
forgot to change from return to cycle on both positions
marcelmbn Feb 5, 2025
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61 changes: 41 additions & 20 deletions src/constrain_param.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -1227,6 +1227,7 @@ subroutine set_split(env,key,val,nat,at,idMap,xyz)
end subroutine set_split

subroutine set_hess(env,key,val,nat,at,idMap,xyz)
use xtb_type_atomlist, only : TAtomList
use xtb_splitparam
implicit none
character(len=*), parameter :: source = 'userdata_hess'
Expand All @@ -1238,14 +1239,12 @@ subroutine set_hess(env,key,val,nat,at,idMap,xyz)
type(TIdentityMap), intent(in) :: idMap
real(wp),intent(in) :: xyz(3,nat)

integer :: idum
real(wp) :: ddum
logical :: ldum
integer :: i,j
type(TAtomList) :: atl
integer, allocatable :: list(:)

integer :: narg
real(wp) :: ddum
integer :: i,j,idum,iat,narg
character(len=p_str_length),dimension(p_arg_length) :: argv
character(len=256) :: warningstring

call parse(val,comma,argv,narg)
if (set%verbose) then
Expand Down Expand Up @@ -1279,15 +1278,26 @@ subroutine set_hess(env,key,val,nat,at,idMap,xyz)
endif
do i = 1, narg, 2
j = i+1
if (getValue(env,trim(argv(i)),idum).and.&
getValue(env,trim(argv(j)),ddum)) then
if (idum.gt.nat) then
call env%warning('Attempted setting atom mass not present in system.',source)
if (getValue(env,trim(argv(j)),ddum)) then
call atl%new(argv(i))
if (atl%get_error()) then
call env%warning('something is wrong in the mass list',source)
cycle
endif
atmass(idum) = ddum
write(env%unit,'(a,1x,i0,1x,a,1x,g0)') &
'mass of atom ',idum,' changed to',atmass(idum)
call atl%to_list(list)
do idum = 1, size(list)
iat = list(idum)
if (iat.gt.nat) then
write(warningstring, '(a, i0, a)') 'Attempted setting atom mass for atom ', &
& iat, ' that is not present in system.'
call env%warning(trim(warningstring), source)
cycle
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endif
atmass(iat) = ddum
write(env%unit,'(a,1x,i0,1x,a,1x,g0)') &
& 'mass of atom ',iat,' changed to',atmass(iat)
enddo
call atl%destroy()
endif
enddo
case('scale mass')
Expand All @@ -1296,15 +1306,26 @@ subroutine set_hess(env,key,val,nat,at,idMap,xyz)
endif
do i = 1, narg, 2
j = i+1
if (getValue(env,trim(argv(i)),idum).and.&
getValue(env,trim(argv(j)),ddum)) then
if (idum.gt.nat) then
call env%warning('Attempted scaling atom not present in system.',source)
if (getValue(env,trim(argv(j)),ddum)) then
call atl%new(argv(i))
if (atl%get_error()) then
call env%warning('something is wrong in the mass list',source)
cycle
endif
atmass(idum) = atmass(idum)*ddum
write(env%unit,'(a,1x,i0,1x,a,1x,g0)') &
'mass of atom ',idum,' changed to',atmass(idum)
call atl%to_list(list)
do idum = 1, size(list)
iat = list(idum)
if (iat.gt.nat) then
write(warningstring, '(a, i0, a)') 'Attempted setting atom mass for atom ', &
& iat, ' that is not present in system.'
call env%warning(trim(warningstring), source)
cycle
endif
atmass(iat) = atmass(iat)*ddum
write(env%unit,'(a,1x,i0,1x,a,1x,g0)') &
'mass of atom ',iat,' changed to',atmass(iat)
enddo
call atl%destroy()
endif
enddo
end select
Expand Down