Chimie Théorique » Opt'n Path

      SUBROUTINE Annul(Liaisons,at,atli)

!  Cette routine supprime l'atome atli dans les liaisons de at

!----------------------------------------------------------------------

!  Copyright 2003-2014 Ecole Normale Supérieure de Lyon,

!  Centre National de la Recherche Scientifique,

!  Université Claude Bernard Lyon 1. All rights reserved.

!

!  This work is registered with the Agency for the Protection of Programs

!  as IDDN.FR.001.100009.000.S.P.2014.000.30625

!

!  Authors: P. Fleurat-Lessard, P. Dayal

!  Contact: optnpath@gmail.com

!

! This file is part of "Opt'n Path".

!

!  "Opt'n Path" is free software: you can redistribute it and/or modify

!  it under the terms of the GNU Affero General Public License as

!  published by the Free Software Foundation, either version 3 of the License,

!  or (at your option) any later version.

!

!  "Opt'n Path" is distributed in the hope that it will be useful,

!  but WITHOUT ANY WARRANTY; without even the implied warranty of

!

!  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the

!  GNU Affero General Public License for more details.

!

!  You should have received a copy of the GNU Affero General Public License

!  along with "Opt'n Path". If not, see <http://www.gnu.org/licenses/>.

!

! Contact The Office of Technology Licensing, valorisation@ens-lyon.fr,

! for commercial licensing opportunities.

!----------------------------------------------------------------------

      use Path_module, only : Nat, NMaxL

      INTEGER(4) :: Liaisons(Nat,0:NMaxL),At,Atli,I,J

      I=1

      Do WHILE ((Liaisons(at,I).NE.Atli).AND.(I.LE.Liaisons(at,0)))

       I=I+1

      END DO

      Do J=I,NMaxL-1

        Liaisons(at,J)=Liaisons(at,J+1)

      END DO

        Liaisons(at,NMaxL)=0

      END