Skip to content

Guard CREGEN against empty conformer groups #447

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
wants to merge 1 commit into
base: master
Choose a base branch
from
Open

Guard CREGEN against empty conformer groups #447

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
15 changes: 15 additions & 0 deletions src/cregen.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -87,6 +87,7 @@ subroutine newcregen(env,quickset,infile)
!>--- sorting arguments
integer,allocatable :: gref(:),group(:)
integer :: ng
integer :: i
integer,allocatable :: degen(:,:)

!>--- float data
Expand Down Expand Up @@ -241,6 +242,19 @@ subroutine newcregen(env,quickset,infile)
ng = group(0)
allocate (degen(3,ng))
call cregen_groupinfo(nall,ng,group,degen)
else
ng = nall
if (ng > 0) then
allocate (degen(3,ng))
do i = 1, ng
degen(1,i) = 1
degen(2,i) = i
degen(3,i) = i
end do
else
allocate (degen(3,1))
degen = 0
end if
end if
if (sortRMSD2) then
allocate (group(0:nall))
Expand Down Expand Up @@ -2194,6 +2208,7 @@ subroutine cregen_conffile(env,cname,nat,nall,at,xyz,comments,ng,degen)
open (newunit=ich,file=trim(cname))
do i = 1,ng
k = degen(2,i)
if (k <= 0 .or. k > nall) cycle
if (i .eq. 1.or.env%printscoords) then !write a scoord.* for each conformer? scoord.1 is always written
call getname1(i,newcomment)
c0(:,:) = xyz(:,:,k)/bohr
Expand Down
Loading