Chimie Théorique » Opt'n Path

      SUBROUTINE AddLigne(i,n1,n2,n3,n4,ind_zmat,val_zmat,x,y,z)

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

!  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, KINT, KREAL

      integer(KINT) :: ind_zmat(Nat, 5)

      real(KREAL) ::  x(Nat), y(Nat), z(Nat), val_zmat(Nat, 3)

      real(KREAL) :: vx1,vy1,vz1,norm1

      real(KREAL) ::  vx2,vy2,vz2,norm2

      real(KREAL) ::  vx3,vy3,vz3,norm3

      real(KREAL) ::  vx4,vy4,vz4,norm4

      real(KREAL) ::  vx5,vy5,vz5,norm5

      real(KREAL) ::  val,val_d

!     WRITE(IOOUT,*) 'Addligne:',i,n1,n2,n3,n4

      CALL vecteur(n2,n1,x,y,z,vx1,vy1,vz1,norm1)

      CALL vecteur(n2,n3,x,y,z,vx2,vy2,vz2,norm2)

      val=angle(vx1,vy1,vz1,norm1, &

           vx2,vy2,vz2,norm2)

      CALL vecteur(n3,n4,x,y,z,vx3,vy3,vz3,norm3)

      CALL produit_vect(vx1,vy1,vz1, &

           vx2,vy2,vz2, &

           vx4,vy4,vz4,norm4)

      CALL produit_vect(vx3,vy3,vz3, &

           vx2,vy2,vz2, &

           vx5,vy5,vz5,norm5)

      val_d=angle_d(vx4,vy4,vz4,norm4, &

           vx5,vy5,vz5,norm5, &

           vx2,vy2,vz2,norm2)

!     write(*,11) n1,n2,norm1,n3,val,n4,val_d

! 11   format (2(1x,i3),1x,f8.4,2(1x,i3,1x,f8.3))

      ind_zmat(i,1)=n1

      ind_zmat(i,2)=n2

      ind_zmat(i,3)=n3

      ind_zmat(i,4)=n4

      ind_zmat(i,5)=0

      val_zmat(i,1)=norm1

      val_zmat(i,2)=val

      val_zmat(i,3)=val_d

!     WRITE(*,*) "Addligne",i,n1,n2,n3,n4,norm1,val,val_d

      END