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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. 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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!! 2. 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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!! SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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!! research, please cite the appropriate papers when you publish your |
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!! work. Good starting points are: |
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!! |
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!! [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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!! [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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!! [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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!! [4] Vardeman & Gezelter, in progress (2009). |
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!! |
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!! Created by Charles F. Vardeman II on 12/6/05. |
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!! |
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!! PURPOSE: |
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!! |
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!! @author Charles F. Vardeman II |
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!! @version $Id$ |
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|
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!! Handles Mixing options for Fortran. |
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|
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module fForceOptions |
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use definitions |
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implicit none |
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PRIVATE |
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|
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#define __FORTRAN90 |
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#include "UseTheForce/fForceOptions.h" |
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|
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type(ForceOptions), save :: fortranForceOptions |
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logical, save :: haveForceOptions = .false. |
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real(kind=dp), save, dimension(0:3) :: vdwScale |
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real(kind=dp), save, dimension(0:3) :: electrostaticScale |
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|
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|
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public :: ForceOptions |
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public :: vdwScale |
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public :: electrostaticScale |
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public :: getGayBerneMu |
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public :: getGayBerneNu |
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public :: getEnergyMixingRule |
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public :: getDistanceMixingRule |
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public :: usesGeometricDistanceMixing |
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public :: usesGeometricEnergyMixing |
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public :: setForceOptions |
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|
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contains |
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|
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subroutine setForceOptions(theseOptions) |
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type(ForceOptions),intent(in) :: theseOptions |
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fortranForceOptions = theseOptions |
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haveForceOptions = .true. |
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|
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vdwScale(0) = 1.0_dp ! default is topologically unconnected |
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vdwScale(1) = theseOptions%vdw12scale |
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vdwScale(2) = theseOptions%vdw13scale |
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vdwScale(3) = theseOptions%vdw14scale |
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|
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electrostaticScale(0) = 1.0_dp ! default is topologically unconnected |
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electrostaticScale(1) = theseOptions%electrostatic12scale |
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electrostaticScale(2) = theseOptions%electrostatic13scale |
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electrostaticScale(3) = theseOptions%electrostatic14scale |
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end subroutine setForceOptions |
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|
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function getGayBerneMu() result(thisMu) |
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real(kind=dp) :: thisMu |
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thisMu = fortranForceOptions%GayBerneMu |
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end function getGayBerneMu |
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|
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function getGayBerneNu() result(thisNu) |
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real(kind=dp) :: thisNu |
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thisNu = fortranForceOptions%GayBerneNu |
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end function getGayBerneNu |
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|
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function usesGeometricDistanceMixing() result(doesit) |
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logical :: doesit |
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doesit = .false. |
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if (.not.haveForceOptions) return |
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if (fortranForceOptions%DistanceMixingRule == GEOMETRIC_MIXING_RULE) then |
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doesit = .true. |
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endif |
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end function usesGeometricDistanceMixing |
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|
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function usesGeometricEnergyMixing() result(doesit) |
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logical :: doesit |
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doesit = .false. |
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if (.not.haveForceOptions) return |
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if (fortranForceOptions%EnergyMixingRule == GEOMETRIC_MIXING_RULE) then |
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doesit = .true. |
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endif |
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end function usesGeometricEnergyMixing |
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|
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function getEnergyMixingRule() result(MixingRule) |
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integer :: MixingRule |
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MixingRule = 0 |
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if (.not.haveForceOptions) return |
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MixingRule = fortranForceOptions%EnergyMixingRule |
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end function getEnergyMixingRule |
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|
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function getDistanceMixingRule() result(MixingRule) |
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integer :: MixingRule |
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MixingRule = 0 |
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if (.not.haveForceOptions) return |
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MixingRule = fortranForceOptions%DistanceMixingRule |
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end function getDistanceMixingRule |
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|
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end module fForceOptions |
