Chimie Théorique » Opt'n Path

 SUBROUTINE PrintAnaList(FileUnit)

! This routines prints the list of geometrical variables to monitor

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

!  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 VarTypes

  use Path_module

  use Io_module

  IMPLICIT NONE

  INTERFACE

     function valid(string) result (isValid)

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

       logical                  :: isValid

     END function VALID

     SUBROUTINE die(routine, msg, file, line, unit)

       Use VarTypes

       Use io_module

       implicit none

       character(len=*), intent(in)           :: routine, msg

       character(len=*), intent(in), optional :: file

       integer(KINT), intent(in), optional      :: line, unit

     END SUBROUTINE die

  END INTERFACE

! Input

! Unit to print the description

  INTEGER(KINT) :: FileUnit

! Local

  LOGICAL :: Debug

  INTEGER(KINT) :: I,J,At1,At2,At3,At4

  Debug=Valid('PrintAnaList')

  If (Debug) Call Header("Entering PrintAnaList")

  WRITE(FileUnit,'(A)') "# Centers of mass used "

  CurBary => Bary

  DO I=1,NbCom

     WRITe(*,*) "Dbg PrintAnalist: I,NbCom",I,NbCom

     At1=CurBary%ListAtoms(0)

     if (debug)      WRITE(*,'("# c ",I4,20(A3,I3))') At1, &

                (AtName(CurBary%ListAtoms(j)),CurBary%ListAtoms(j),j=1,At1)

     WRITE(FileUnit,'("# c ",I4,20(A3,I3))') At1, &

                (AtName(CurBary%ListAtoms(j)),CurBary%ListAtoms(j),j=1,At1)

     if (associated(CurBary%Next)) CurBary=> CurBary%Next

  END DO

  WRITE(FileUnit,'(A)') "# Variables monitored "

  CurVar => GeomList

  DO I=1,NbVar

     SELECT CASE (CurVar%Type)

        CASE ('BOND')

! this is a bond

           At1=CurVar%At1

           AT2=CurVar%At2

           if (debug) WRITE(*,'("# b ",2(1X,A,I3))') TRIM(AtName(At1)),At1,AtName(At2),At2

           WRITE(FileUnit,'("# b ",2(1X,A,I3))') TRIM(AtName(At1)),At1,AtName(At2),At2

        CASE ('ANGLE')

! this is an angle

           At1=CurVar%At1

           AT2=CurVar%At2

           At3=CurVar%At3

           if (debug) WRITE(*,'("# a ",4(A3,I3))') AtName(At1),At1,AtName(At2),At2,AtName(At3),At3

           WRITE(FileUnit,'("# a ",4(A3,I3))') AtName(At1),At1,AtName(At2),At2,AtName(At3),At3

        CASE ('DIHEDRAL')

! this is a dihedral

           At1=CurVar%At1

           AT2=CurVar%At2

           At3=CurVar%At3

           At4=CurVar%At4

           if (debug) WRITE(*,'("# d ",4(A3,I3))') AtName(At1),At1,AtName(At2),At2,AtName(At3),At3,AtName(At4),At4

           WRITE(FileUnit,'("# d ",4(A3,I3))') AtName(At1),At1,AtName(At2),At2,AtName(At3),At3,AtName(At4),At4

     END SELECT

     If (Associated(CurVar%Next)) CurVar => CurVar%next

  END DO

  If (Debug) Call Header("Exiting PrintAnaList")

END SUBROUTINE PrintAnaList