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!! |
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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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|
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|
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module shapes |
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use force_globals |
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public :: do_shape_pair |
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public :: newShapeType |
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public :: complete_Shape_FF |
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|
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public :: destroyShapeTypes |
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type, private :: Shape |
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integer :: atid |
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end subroutine Orthogonal_Polynomial |
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end module shapes |
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subroutine deallocateShapes(this) |
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type(Shape), pointer :: this |
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|
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subroutine makeShape(nContactFuncs, ContactFuncLValue, & |
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ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
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nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
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RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
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StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
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myATID, status) |
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if (associated( this%ContactFuncLValue)) then |
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deallocate(this%ContactFuncLValue) |
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this%ContactFuncLValue => null() |
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end if |
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|
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use definitions |
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use shapes, only: newShapeType |
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|
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integer :: nContactFuncs |
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integer :: nRangeFuncs |
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integer :: nStrengthFuncs |
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integer :: status |
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integer :: myATID |
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|
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integer, dimension(nContactFuncs) :: ContactFuncLValue |
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integer, dimension(nContactFuncs) :: ContactFuncMValue |
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integer, dimension(nContactFuncs) :: ContactFunctionType |
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real(kind=dp), dimension(nContactFuncs) :: ContactFuncCoefficient |
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integer, dimension(nRangeFuncs) :: RangeFuncLValue |
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integer, dimension(nRangeFuncs) :: RangeFuncMValue |
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integer, dimension(nRangeFuncs) :: RangeFunctionType |
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real(kind=dp), dimension(nRangeFuncs) :: RangeFuncCoefficient |
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integer, dimension(nStrengthFuncs) :: StrengthFuncLValue |
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integer, dimension(nStrengthFuncs) :: StrengthFuncMValue |
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integer, dimension(nStrengthFuncs) :: StrengthFunctionType |
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real(kind=dp), dimension(nStrengthFuncs) :: StrengthFuncCoefficient |
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|
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call newShapeType(nContactFuncs, ContactFuncLValue, & |
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ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
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nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
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RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
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StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
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myATID, status) |
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|
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return |
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end subroutine makeShape |
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|
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subroutine completeShapeFF(status) |
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|
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use shapes, only: complete_Shape_FF |
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if (associated( this%ContactFuncMValue)) then |
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deallocate( this%ContactFuncMValue) |
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this%ContactFuncMValue => null() |
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end if |
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if (associated( this%ContactFunctionType)) then |
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deallocate(this%ContactFunctionType) |
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this%ContactFunctionType => null() |
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end if |
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integer, intent(out) :: status |
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integer :: myStatus |
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if (associated( this%ContactFuncCoefficient)) then |
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deallocate(this%ContactFuncCoefficient) |
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this%ContactFuncCoefficient => null() |
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end if |
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myStatus = 0 |
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if (associated( this%RangeFuncLValue)) then |
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deallocate(this%RangeFuncLValue) |
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this%RangeFuncLValue => null() |
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end if |
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if (associated( this%RangeFuncMValue)) then |
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deallocate( this%RangeFuncMValue) |
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this%RangeFuncMValue => null() |
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end if |
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call complete_Shape_FF(myStatus) |
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if (associated( this%RangeFunctionType)) then |
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deallocate( this%RangeFunctionType) |
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this%RangeFunctionType => null() |
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end if |
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if (associated( this%RangeFuncCoefficient)) then |
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deallocate(this%RangeFuncCoefficient) |
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this%RangeFuncCoefficient => null() |
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end if |
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status = myStatus |
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if (associated( this%StrengthFuncLValue)) then |
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deallocate(this%StrengthFuncLValue) |
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this%StrengthFuncLValue => null() |
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end if |
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|
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return |
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end subroutine completeShapeFF |
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if (associated( this%StrengthFuncMValue )) then |
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deallocate(this%StrengthFuncMValue) |
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this%StrengthFuncMValue => null() |
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end if |
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if(associated( this%StrengthFunctionType)) then |
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deallocate(this%StrengthFunctionType) |
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this%StrengthFunctionType => null() |
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end if |
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if (associated( this%StrengthFuncCoefficient )) then |
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deallocate(this%StrengthFuncCoefficient) |
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this%StrengthFuncCoefficient => null() |
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end if |
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end subroutine deallocateShapes |
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|
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subroutine destroyShapeTypes |
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integer :: i |
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type(Shape), pointer :: thisShape |
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|
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! First walk through and kill the shape |
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do i = 1,ShapeMap%n_shapes |
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thisShape => ShapeMap%Shapes(i) |
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call deallocateShapes(thisShape) |
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end do |
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|
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! set shape map to starting values |
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ShapeMap%n_shapes = 0 |
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ShapeMap%currentShape = 0 |
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|
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if (associated(ShapeMap%Shapes)) then |
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deallocate(ShapeMap%Shapes) |
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ShapeMap%Shapes => null() |
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end if |
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|
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if (associated(ShapeMap%atidToShape)) then |
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deallocate(ShapeMap%atidToShape) |
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ShapeMap%atidToShape => null() |
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end if |
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|
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|
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end subroutine destroyShapeTypes |
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|
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|
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end module shapes |
