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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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!! Fortran interface to C entry plug. |
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module simulation |
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public :: setBox |
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public :: getDielect |
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public :: SimUsesPBC |
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< |
public :: SimUsesLJ |
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|
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public :: SimUsesDirectionalAtoms |
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public :: SimUsesLennardJones |
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public :: SimUsesElectrostatics |
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public :: SimUsesCharges |
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public :: SimUsesDipoles |
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public :: SimUsesSticky |
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public :: SimUsesRF |
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public :: SimUsesGB |
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public :: SimUsesGayBerne |
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public :: SimUsesEAM |
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public :: SimUsesShapes |
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public :: SimUsesFLARB |
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public :: SimUsesRF |
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public :: SimRequiresPrepairCalc |
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public :: SimRequiresPostpairCalc |
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public :: SimUsesDirectionalAtoms |
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contains |
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doesit = thisSim%SIM_uses_PBC |
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end function SimUsesPBC |
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|
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function SimUsesLJ() result(doesit) |
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function SimUsesDirectionalAtoms() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_LJ |
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end function SimUsesLJ |
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|
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function SimUsesSticky() result(doesit) |
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doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
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thisSim%SIM_uses_GayBerne .or. thisSim%SIM_uses_Shapes |
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end function SimUsesDirectionalAtoms |
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|
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function SimUsesLennardJones() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_sticky |
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end function SimUsesSticky |
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doesit = thisSim%SIM_uses_LennardJones |
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end function SimUsesLennardJones |
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function SimUsesElectrostatics() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_Electrostatics |
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end function SimUsesElectrostatics |
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|
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function SimUsesCharges() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_charges |
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doesit = thisSim%SIM_uses_Charges |
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end function SimUsesCharges |
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|
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function SimUsesDipoles() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_dipoles |
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doesit = thisSim%SIM_uses_Dipoles |
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end function SimUsesDipoles |
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|
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function SimUsesRF() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_RF |
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end function SimUsesRF |
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function SimUsesSticky() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_Sticky |
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end function SimUsesSticky |
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|
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function SimUsesGB() result(doesit) |
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function SimUsesGayBerne() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_GB |
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end function SimUsesGB |
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|
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doesit = thisSim%SIM_uses_GayBerne |
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end function SimUsesGayBerne |
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|
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function SimUsesEAM() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_EAM |
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end function SimUsesEAM |
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function SimUsesDirectionalAtoms() result(doesit) |
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function SimUsesShapes() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
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thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
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end function SimUsesDirectionalAtoms |
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doesit = thisSim%SIM_uses_Shapes |
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end function SimUsesShapes |
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function SimUsesFLARB() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_FLARB |
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end function SimUsesFLARB |
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|
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function SimUsesRF() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_RF |
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end function SimUsesRF |
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|
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function SimRequiresPrepairCalc() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_EAM |
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n = nLocal |
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end function getNlocal |
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end module simulation |
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subroutine setFortranSim(setThisSim, CnGlobal, CnLocal, c_idents, & |
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CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
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status) |
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use definitions, ONLY : dp |
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use simulation |
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|
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type (simtype) :: setThisSim |
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integer, intent(inout) :: CnGlobal, CnLocal |
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integer, dimension(CnLocal),intent(inout) :: c_idents |
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|
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integer :: CnLocalExcludes |
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integer, dimension(2,CnLocalExcludes), intent(inout) :: CexcludesLocal |
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integer :: CnGlobalExcludes |
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integer, dimension(CnGlobalExcludes), intent(inout) :: CexcludesGlobal |
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integer, dimension(CnGlobal),intent(inout) :: CmolMembership |
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!! Result status, success = 0, status = -1 |
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integer, intent(inout) :: status |
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|
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!! mass factors used for molecular cutoffs |
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real ( kind = dp ), dimension(CnLocal) :: Cmfact |
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integer, intent(in):: CnGroups |
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integer, dimension(CnGlobal), intent(inout):: CglobalGroupMembership |
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integer :: status |
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|
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call SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
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CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
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status) |
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end subroutine setFortranSim |
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|
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subroutine setFortranBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
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use simulation, only : setBox |
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use definitions, ONLY : dp |
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real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
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integer :: cBoxIsOrthorhombic |
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call setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
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end subroutine setFortranBox |
