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gezelter |
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!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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!! |
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!! The University of Notre Dame grants you ("Licensee") a |
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!! non-exclusive, royalty free, license to use, modify and |
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!! redistribute this software in source and binary code form, provided |
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!! that the following conditions are met: |
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!! |
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!! 1. Acknowledgement of the program authors must be made in any |
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!! publication of scientific results based in part on use of the |
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!! program. An acceptable form of acknowledgement is citation of |
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!! the article in which the program was described (Matthew |
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!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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!! Parallel Simulation Engine for Molecular Dynamics," |
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!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
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!! |
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!! 2. Redistributions of source code must retain the above copyright |
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!! notice, this list of conditions and the following disclaimer. |
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!! |
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!! 3. Redistributions in binary form must reproduce the above copyright |
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!! notice, this list of conditions and the following disclaimer in the |
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!! documentation and/or other materials provided with the |
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!! distribution. |
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!! |
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!! This software is provided "AS IS," without a warranty of any |
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!! kind. All express or implied conditions, representations and |
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!! warranties, including any implied warranty of merchantability, |
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!! fitness for a particular purpose or non-infringement, are hereby |
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!! excluded. The University of Notre Dame and its licensors shall not |
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!! be liable for any damages suffered by licensee as a result of |
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!! using, modifying or distributing the software or its |
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!! derivatives. In no event will the University of Notre Dame or its |
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!! licensors be liable for any lost revenue, profit or data, or for |
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!! direct, indirect, special, consequential, incidental or punitive |
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!! damages, however caused and regardless of the theory of liability, |
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!! arising out of the use of or inability to use software, even if the |
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!! University of Notre Dame has been advised of the possibility of |
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!! such damages. |
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!! |
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!! module defines atypes available to simulation |
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module interactions |
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use vector_class |
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use atype_module |
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use lj |
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implicit none |
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private |
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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type, public :: Interaction |
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integer :: InteractionHash |
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real(kind=dp) :: rCut |
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end type Interaction |
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type(Interaction), public, dimension(:,:), allocatable :: InteractionMap |
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!public :: addInteraction |
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!public :: setInteractionHash |
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!public :: getInteractionHash |
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public :: createInteractionMap |
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contains |
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subroutine createInteractionMap(status) |
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integer :: nAtypes |
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integer :: status |
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integer :: i |
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integer :: j |
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if (.not. associated(atypes)) then |
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call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!") |
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status = -1 |
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return |
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endif |
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nAtypes = getSize(atypes) |
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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if (.not. allocated(InteractionMap)) then |
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allocate(InteractionMap(nAtypes,nAtypes)) |
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endif |
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
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call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
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call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
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call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
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call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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do j = i, nAtypes |
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iHash = 0 |
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myRcut = 0.0_dp |
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call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
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call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
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call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
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call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
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call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
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call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
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call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
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if (i_is_LJ .and. j_is_LJ) then |
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iHash = ior(iHash, LJ_PAIR) |
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endif |
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if (i_is_Elect .and. j_is_Elect) iHash = ior(iHash, ELECTROSTATIC_PAIR) |
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if (i_is_Sticky .and. j_is_Sticky) iHash = ior(iHash, STICKY_PAIR) |
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if (i_is_StickyP .and. j_is_StickyP) iHash = ior(iHash, STICKYPOWER_PAIR) |
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if (i_is_EAM .and. j_is_EAM) iHash = ior(iHash, EAM_PAIR) |
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if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
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if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
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if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
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if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
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if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
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if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
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InteractionMap(i,j)%InteractionHash = iHash |
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InteractionMap(j,i)%InteractionHash = iHash |
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end do |
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end do |
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end subroutine createInteractionMap |
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end module interactions |
