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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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!! module defines atypes available to simulation |
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module atype_module |
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use definitions, only: dp |
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|
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use vector_class |
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implicit none |
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private |
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type (Vector), pointer, public :: atypes => null() |
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|
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public :: new_atype |
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contains |
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|
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subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, & |
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is_EAM, is_Charge, lj_epsilon, lj_sigma, charge, dipole_moment, & |
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status) |
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subroutine new_atype(ident, is_Directional, is_LennardJones, & |
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is_Electrostatic, is_Charge, is_Dipole, is_Sticky, is_GayBerne, & |
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is_EAM, is_Shape, is_FLARB, status) |
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|
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real( kind = dp ), intent(in) :: lj_epsilon |
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real( kind = dp ), intent(in) :: lj_sigma |
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real( kind = dp ), intent(in) :: dipole_moment |
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real( kind = dp ), intent(in) :: charge |
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integer,intent(in) :: ident |
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logical,intent(in) :: is_Directional, is_LennardJones, is_Electrostatic |
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logical,intent(in) :: is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM |
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logical,intent(in) :: is_Shape, is_FLARB |
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integer,intent(out) :: status |
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integer, intent(in) :: c_ident |
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integer, intent(out) :: status |
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integer, intent(in) :: is_Sticky |
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integer, intent(in) :: is_DP |
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integer, intent(in) :: is_GB |
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integer, intent(in) :: is_EAM |
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integer, intent(in) :: is_LJ |
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integer, intent(in) :: is_Charge |
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integer :: me |
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logical :: l_is_LJ, l_is_DP, l_is_Sticky, l_is_GB |
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logical :: l_is_EAM, l_is_Charge |
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integer :: FFcheckStatus |
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status = 0 |
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if (.not. associated(atypes)) then |
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!! There are 16 properties to worry about for now. |
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!! Fix this if needed for more atomic properties |
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return |
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endif |
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endif |
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me = addElement(atypes) |
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call setElementProperty(atypes, me, "c_ident", c_ident) |
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l_is_LJ = (is_LJ .ne. 0) |
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l_is_DP = (is_DP .ne. 0) |
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l_is_Sticky = (is_Sticky .ne. 0) |
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l_is_GB = (is_GB .ne. 0) |
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l_is_EAM = (is_EAM .ne. 0) |
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l_is_Charge = (is_Charge .ne. 0) |
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call setElementProperty(atypes, me, "c_ident", ident) |
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|
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call setElementProperty(atypes, me, "is_Directional", is_Directional) |
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call setElementProperty(atypes, me, "is_LennardJones", is_LennardJones) |
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call setElementProperty(atypes, me, "is_Electrostatic", is_Electrostatic) |
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call setElementProperty(atypes, me, "is_Charge", is_Charge) |
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call setElementProperty(atypes, me, "is_Dipole", is_Dipole) |
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call setElementProperty(atypes, me, "is_Sticky", is_Sticky) |
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call setElementProperty(atypes, me, "is_GayBerne", is_GayBerne) |
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call setElementProperty(atypes, me, "is_EAM", is_EAM) |
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call setElementProperty(atypes, me, "is_Shape", is_Shape) |
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call setElementProperty(atypes, me, "is_FLARB", is_FLARB) |
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|
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end subroutine new_atype |
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end module atype_module |
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call setElementProperty(atypes, me, "is_LJ", l_is_LJ) |
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call setElementProperty(atypes, me, "is_DP", l_is_DP) |
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call setElementProperty(atypes, me, "is_Sticky", l_is_Sticky) |
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call setElementProperty(atypes, me, "is_GB", l_is_GB) |
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call setElementProperty(atypes, me, "is_EAM", l_is_EAM) |
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call setElementProperty(atypes, me, "is_Charge", l_is_Charge) |
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! provide interface for c calls.... |
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if (l_is_LJ) then |
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call setElementProperty(atypes, me, "lj_sigma", lj_sigma) |
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call setElementProperty(atypes, me, "lj_epsilon", lj_epsilon) |
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endif |
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if (l_is_DP) then |
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call setElementProperty(atypes, me, "dipole_moment", dipole_moment) |
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endif |
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if (l_is_Charge) then |
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call setElementProperty(atypes, me, "charge", charge) |
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endif |
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subroutine makeatype(atp, status) |
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|
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use atype_module, ONLY: new_atype |
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end subroutine new_atype |
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#define __FORTRAN90 |
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#include "types/AtomTypeProperties.h" |
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end module atype_module |
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type(AtomTypeProperties), intent(in) :: atp |
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integer, intent(inout) :: status |
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|
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! provide interface for c calls.... |
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integer :: ident |
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logical :: is_Directional, is_LennardJones, is_Electrostatic |
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logical :: is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM |
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logical :: is_Shape, is_FLARB |
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|
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subroutine makeatype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, & |
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is_EAM, is_Charge, lj_epsilon, lj_sigma, charge, dipole_moment, & |
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status) |
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use definitions, only: dp |
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use atype_module, ONLY: new_atype |
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|
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real( kind = dp ), intent(in) :: lj_epsilon |
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real( kind = dp ), intent(in) :: lj_sigma |
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real( kind = dp ), intent(in) :: dipole_moment |
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real( kind = dp ), intent(in) :: charge |
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ident = atp%ident |
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is_Directional = (atp%is_Directional .ne. 0) |
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is_LennardJones = (atp%is_LennardJones .ne. 0) |
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is_Electrostatic = (atp%is_Charge .ne. 0) .or. (atp%is_Dipole .ne. 0) .and. & |
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(atp%is_Quadrupole .ne. 0) |
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|
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is_Charge = (atp%is_Charge .ne. 0) |
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is_Dipole = (atp%is_Dipole .ne. 0) |
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is_Sticky = (atp%is_Sticky .ne. 0) |
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is_GayBerne = (atp%is_GayBerne .ne. 0) |
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is_EAM = (atp%is_EAM .ne. 0) |
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is_Shape = (atp%is_Shape .ne. 0) |
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is_FLARB = (atp%is_FLARB .ne. 0) |
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integer, intent(in) :: c_ident |
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integer, intent(out) :: status |
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integer, intent(in) :: is_Sticky |
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integer, intent(in) :: is_DP |
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integer, intent(in) :: is_GB |
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integer, intent(in) :: is_EAM |
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integer, intent(in) :: is_LJ |
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integer, intent(in) :: is_Charge |
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|
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call new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, & |
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is_EAM, is_Charge, lj_epsilon, lj_sigma, charge, dipole_moment, & |
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status) |
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|
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call new_atype(ident, is_Directional, is_LennardJones, is_Electrostatic, & |
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is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM, is_Shape, & |
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is_FLARB, status) |
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end subroutine |
