Chimie Théorique » Opt'n Path

SUBROUTINE ConvXyzMixed(nb,ncart,x,y,z,ind_zmat,val_zmat)

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

!  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.

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

  IMPLICIT NONE

  INTEGER, PARAMETER :: KINT=KIND(1)

  INTEGER, PARAMETER :: KREAL=KIND(1.0D0)

  INTEGER(KINT), INTENT(IN) :: nb,ncart,ind_zmat(nb,5)

  REAL(KREAL), INTENT(IN) :: x(Nb),y(nb),z(nb)

  REAL(KREAL), INTENT(INOUT) :: val_zmat(nb,3)

  integer(KINT) :: n1,n2,n3,n4

  integer(KINT) :: i, ibeg

  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

  INTERFACE

     function valid(string) result (isValid)

       CHARACTER(*), intent(in) :: string

       logical                  :: isValid

     END function VALID

     FUNCTION angle(v1x,v1y,v1z,norm1,v2x,v2y,v2z,norm2)

        use Path_module, only :  Pi,KINT, KREAL

       real(KREAL) ::  v1x,v1y,v1z,norm1

       real(KREAL) ::  v2x,v2y,v2z,norm2

       real(KREAL) ::  angle

     END FUNCTION ANGLE

     FUNCTION SinAngle(v1x,v1y,v1z,norm1,v2x,v2y,v2z,norm2)

        use Path_module, only :  Pi,KINT, KREAL

       real(KREAL) ::  v1x,v1y,v1z,norm1

       real(KREAL) ::  v2x,v2y,v2z,norm2

       real(KREAL) ::  SinAngle

     END FUNCTION SINANGLE

     FUNCTION angle_d(v1x,v1y,v1z,norm1,v2x,v2y,v2z,norm2,v3x,v3y,v3z,norm3)

        use Path_module, only :  Pi,KINT, KREAL

       real(KREAL) ::  v1x,v1y,v1z,norm1

       real(KREAL) ::  v2x,v2y,v2z,norm2

       real(KREAL) ::  v3x,v3y,v3z,norm3

       real(KREAL) ::  angle_d,ca,sa

     END FUNCTION ANGLE_D

  END INTERFACE

  DO I=1,NCart

     val_zmat(I,1)=x(ind_zmat(I,1))

     val_zmat(I,2)=y(ind_zmat(I,1))

     val_zmat(I,3)=z(ind_zmat(I,1))

  END DO

  SELECT CASE (Ncart)

     CASE (1)

        i=2

        n1=ind_zmat(i,1)

        n2=ind_zmat(i,2)

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

     !           write(*,11) n1,n2,norm1

        val_zmat(i,1)=norm1

        val_zmat(i,2)=0.0

        val_zmat(i,3)=0.0

     i=3

     n1=ind_zmat(i,1)

     n2=ind_zmat(i,2)

     n3=ind_zmat(i,3)

     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)

     val_zmat(i,1)=norm1

     val_zmat(i,2)=val

     val_zmat(i,3)=0.0

     Ibeg=4

     CASE (2)

     i=3

     n1=ind_zmat(i,1)

     n2=ind_zmat(i,2)

     n3=ind_zmat(i,3)

     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)

     val_zmat(i,1)=norm1

     val_zmat(i,2)=val

     val_zmat(i,3)=0.0

     Ibeg=4

  CASE DEFAULT

     Ibeg=Ncart+1

  END SELECT

  DO i=IBeg,nb

     !        write(*,*) 'Debut procedure Xyz_Zmat4'

     n1=ind_zmat(i,1)

     n2=ind_zmat(i,2)

     n3=ind_zmat(i,3)

     n4=ind_zmat(i,4)

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

     !        write(*,*) 'Debut procedure Xyz_Zmat42'

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

     val=angle(vx1,vy1,vz1,norm1, vx2,vy2,vz2,norm2)

     !        write(*,*) 'Debut procedure Xyz_Zmat43'

     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))

     val_zmat(i,1)=norm1

     val_zmat(i,2)=val

     val_zmat(i,3)=val_d

  END DO

  RETURN

END SUBROUTINE ConvXyzMixed