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!! |
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!! Copyright (c) 2007 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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!! Calculates Metal-Non Metal interactions. |
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!! @author Charles F. Vardeman II |
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!! @version $Id: MetalNonMetal.F90,v 1.1 2007-07-13 14:21:07 chuckv Exp $, $Date: 2007-07-13 14:21:07 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $ |
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module MetalNonMetal |
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use definitions |
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use atype_module |
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use vector_class |
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use simulation |
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use status |
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use fForceOptions |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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use force_globals |
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|
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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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#include "UseTheForce/DarkSide/fMnMInteractions.h" |
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|
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logical, save :: useGeometricDistanceMixing = .false. |
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logical, save :: haveInteractionLookup = .false. |
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|
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real(kind=DP), save :: defaultCutoff = 0.0_DP |
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logical, save :: defaultShiftPot = .false. |
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logical, save :: defaultShiftFrc = .false. |
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logical, save :: haveDefaultCutoff = .false. |
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|
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type :: MnMinteraction |
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integer :: metal_atid |
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integer :: nonmetal_atid |
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integer :: interaction_type |
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real(kind=dp) :: R0 |
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real(kind=dp) :: D0 |
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real(kind=dp) :: beta0 |
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real(kind=dp) :: betaH |
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real(kind=dp) :: alpha |
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real(kind=dp) :: gamma |
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real(kind=dp) :: sigma |
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real(kind=dp) :: epsilon |
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real(kind=dp) :: rCut = 0.0_dp |
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logical :: rCutWasSet = .false. |
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logical :: shiftedPot = .false. |
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logical :: shiftedFrc = .false. |
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end type MnMinteraction |
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|
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type :: MnMinteractionMap |
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PRIVATE |
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integer :: initialCapacity = 10 |
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integer :: capacityIncrement = 0 |
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integer :: interactionCount = 0 |
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type(MnMinteraction), pointer :: interactions(:) => null() |
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end type MnMinteractionMap |
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|
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type (MnMInteractionMap), pointer :: MnM_Map |
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|
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integer, allocatable, dimension(:,:) :: MnMinteractionLookup |
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|
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public :: setMnMDefaultCutoff |
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public :: addInteraction |
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public :: deleteInteractions |
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public :: MNMtype |
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|
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|
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contains |
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|
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|
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|
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subroutine setMnMDefaultCutoff(thisRcut, shiftedPot, shiftedFrc) |
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real(kind=dp), intent(in) :: thisRcut |
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logical, intent(in) :: shiftedPot |
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logical, intent(in) :: shiftedFrc |
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integer i, nInteractions |
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defaultCutoff = thisRcut |
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defaultShiftPot = shiftedPot |
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defaultShiftFrc = shiftedFrc |
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|
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if(MnM_Map%interactionCount /= 0) then |
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nInteractions = MnM_Map%interactionCount |
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|
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do i = 1, nInteractions |
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MnM_Map%interactions(i)%shiftedPot = shiftedPot |
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MnM_Map%interactions(i)%shiftedFrc = shiftedFrc |
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MnM_Map%interactions(i)%rCut = thisRcut |
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MnM_Map%interactions(i)%rCutWasSet = .true. |
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enddo |
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end if |
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|
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end subroutine setMnMDefaultCutoff |
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|
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subroutine copyAllData(v1, v2) |
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type(MnMinteractionMap), pointer :: v1 |
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type(MnMinteractionMap), pointer :: v2 |
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integer :: i, j |
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|
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do i = 1, v1%interactionCount |
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v2%interactions(i) = v1%interactions(i) |
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enddo |
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|
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v2%interactionCount = v1%interactionCount |
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return |
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end subroutine copyAllData |
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|
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subroutine addInteraction(myInteraction) |
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type(MNMtype) :: myInteraction |
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type(MnMinteraction) :: nt |
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integer :: id |
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|
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nt%interaction_type = myInteraction%MNMInteractionType |
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nt%metal_atid = myInteraction%metal_atid |
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nt%nonmetal_atid = myInteraction%nonmetal_atid |
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|
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select case (nt%interaction_type) |
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case (MNM_LENNARDJONES) |
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nt%sigma = myInteraction%sigma |
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nt%epsilon = myInteraction%epsilon |
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case(MNM_REPULSIVEMORSE, MNM_SHIFTEDMORSE) |
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nt%R0 = myInteraction%R0 |
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nt%D0 = myInteraction%D0 |
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nt%beta0 = myInteraction%beta0 |
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case(MNM_MAW) |
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nt%R0 = myInteraction%R0 |
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nt%D0 = myInteraction%D0 |
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nt%beta0 = myInteraction%beta0 |
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nt%betaH = myInteraction%betaH |
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nt%alpha = myInteraction%alpha |
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nt%gamma = myInteraction%gamma |
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case default |
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write(*,*) 'unknown MnM interaction type!' |
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end select |
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|
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if (.not. associated(MnM_Map)) then |
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call ensureCapacityHelper(MnM_Map, 1) |
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else |
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call ensureCapacityHelper(MnM_Map, MnM_Map%interactionCount + 1) |
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end if |
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|
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MnM_Map%interactionCount = MnM_Map%interactionCount + 1 |
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id = MnM_Map%interactionCount |
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MnM_Map%interactions(id) = nt |
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end subroutine addInteraction |
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|
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subroutine ensureCapacityHelper(this, minCapacity) |
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type(MnMinteractionMap), pointer :: this, that |
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integer, intent(in) :: minCapacity |
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integer :: oldCapacity |
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integer :: newCapacity |
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logical :: resizeFlag |
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resizeFlag = .false. |
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|
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! first time: allocate a new vector with default size |
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|
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if (.not. associated(this)) then |
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this => MnMinitialize(minCapacity, 0) |
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endif |
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|
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oldCapacity = size(this%interactions) |
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|
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if (minCapacity > oldCapacity) then |
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if (this%capacityIncrement .gt. 0) then |
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newCapacity = oldCapacity + this%capacityIncrement |
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else |
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newCapacity = oldCapacity * 2 |
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endif |
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if (newCapacity .lt. minCapacity) then |
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newCapacity = minCapacity |
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endif |
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resizeFlag = .true. |
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else |
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newCapacity = oldCapacity |
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endif |
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|
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if (resizeFlag) then |
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that => MnMinitialize(newCapacity, this%capacityIncrement) |
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call copyAllData(this, that) |
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this => MnMdestroy(this) |
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this => that |
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endif |
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end subroutine ensureCapacityHelper |
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|
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function MnMinitialize(cap, capinc) result(this) |
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integer, intent(in) :: cap, capinc |
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integer :: error |
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type(MnMinteractionMap), pointer :: this |
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|
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nullify(this) |
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|
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if (cap < 0) then |
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write(*,*) 'Bogus Capacity:', cap |
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return |
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endif |
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allocate(this,stat=error) |
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if ( error /= 0 ) then |
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write(*,*) 'Could not allocate MnMinteractionMap!' |
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return |
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end if |
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|
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this%initialCapacity = cap |
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this%capacityIncrement = capinc |
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allocate(this%interactions(this%initialCapacity), stat=error) |
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if(error /= 0) write(*,*) 'Could not allocate MnMinteraction!' |
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|
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end function MnMinitialize |
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|
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subroutine createInteractionLookup(this) |
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type(MnMinteractionMap), pointer :: this |
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integer :: biggestAtid, i, metal_atid, nonmetal_atid, error |
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biggestAtid=-1 |
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do i = 1, this%interactionCount |
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metal_atid = this%interactions(i)%metal_atid |
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nonmetal_atid = this%interactions(i)%nonmetal_atid |
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|
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if (metal_atid .gt. biggestAtid) biggestAtid = metal_atid |
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if (nonmetal_atid .gt. biggestAtid) biggestAtid = nonmetal_atid |
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enddo |
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allocate(MnMinteractionLookup(biggestAtid,biggestAtid), stat=error) |
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if (error /= 0) write(*,*) 'Could not allocate MnMinteractionLookup' |
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|
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do i = 1, this%interactionCount |
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metal_atid = this%interactions(i)%metal_atid |
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nonmetal_atid = this%interactions(i)%nonmetal_atid |
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|
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MnMinteractionLookup(metal_atid, nonmetal_atid) = i |
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MnMinteractionLookup(nonmetal_atid, metal_atid) = i |
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enddo |
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end subroutine createInteractionLookup |
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|
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|
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function MnMdestroy(this) result(null_this) |
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logical :: done |
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type(MnMinteractionMap), pointer :: this |
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type(MnMinteractionMap), pointer :: null_this |
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|
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if (.not. associated(this)) then |
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null_this => null() |
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return |
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end if |
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|
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!! Walk down the list and deallocate each of the map's components |
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if(associated(this%interactions)) then |
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deallocate(this%interactions) |
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this%interactions=>null() |
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endif |
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deallocate(this) |
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this => null() |
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null_this => null() |
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end function MnMdestroy |
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|
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|
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subroutine deleteInteractions() |
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MnM_Map => MnMdestroy(MnM_Map) |
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return |
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end subroutine deleteInteractions |
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|
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end module MetalNonMetal |
