Chimie Théorique » Opt'n Path

      FUNCTION ConvertNumAt(ATOM)

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

!  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 : Nom, max_Z

      IMPLICIT NONE

      INTEGER(4) :: I,Long,ConvertNumAt,IC

      character(*) :: ATOM

      CHARACTER(3) :: ATOME

      CHARACTER(10) :: L_Atom

!     Verifie qu'il n'y a que des lettres et des espaces dans ATOM

      L_atom=ADJUSTL(Atom)

      IF (ATOM(1:1).LT.'A') L_ATOM(1:1)=' '

      IC=Ichar(ATOM(1:1))

      IF ((ic.le.123).AND.(ic.ge.97)) L_ATOM(1:1)=CHAr(IC-32)

      IF (ATOM(2:2).LT.'A') L_ATOM(2:2)=' '

      IC=Ichar(ATOM(2:2))

      IF ((ic.le.123).AND.(ic.ge.97)) L_ATOM(2:2)=CHAr(IC-32)

!     Justifie le nom sur la droite (et non sur la gauche comme souvent...)

      Long=INDEX(L_ATOM,' ')-1

      ATOME=' ' // L_ATOM(1:2)

      IF (Long.EQ.1) L_ATOM=ATOME(1:2)

      I=max_Z

      DO WHILE ((nom(I).NE.L_ATOM(1:2)) .AND. (I.GT.0))

         I=I-1

      END DO

      ConvertNumAT=I

      END