1 |
+ |
!! |
2 |
+ |
!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
3 |
+ |
!! |
4 |
+ |
!! The University of Notre Dame grants you ("Licensee") a |
5 |
+ |
!! non-exclusive, royalty free, license to use, modify and |
6 |
+ |
!! redistribute this software in source and binary code form, provided |
7 |
+ |
!! that the following conditions are met: |
8 |
+ |
!! |
9 |
+ |
!! 1. Acknowledgement of the program authors must be made in any |
10 |
+ |
!! publication of scientific results based in part on use of the |
11 |
+ |
!! program. An acceptable form of acknowledgement is citation of |
12 |
+ |
!! the article in which the program was described (Matthew |
13 |
+ |
!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
14 |
+ |
!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
15 |
+ |
!! Parallel Simulation Engine for Molecular Dynamics," |
16 |
+ |
!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
17 |
+ |
!! |
18 |
+ |
!! 2. Redistributions of source code must retain the above copyright |
19 |
+ |
!! notice, this list of conditions and the following disclaimer. |
20 |
+ |
!! |
21 |
+ |
!! 3. Redistributions in binary form must reproduce the above copyright |
22 |
+ |
!! notice, this list of conditions and the following disclaimer in the |
23 |
+ |
!! documentation and/or other materials provided with the |
24 |
+ |
!! distribution. |
25 |
+ |
!! |
26 |
+ |
!! This software is provided "AS IS," without a warranty of any |
27 |
+ |
!! kind. All express or implied conditions, representations and |
28 |
+ |
!! warranties, including any implied warranty of merchantability, |
29 |
+ |
!! fitness for a particular purpose or non-infringement, are hereby |
30 |
+ |
!! excluded. The University of Notre Dame and its licensors shall not |
31 |
+ |
!! be liable for any damages suffered by licensee as a result of |
32 |
+ |
!! using, modifying or distributing the software or its |
33 |
+ |
!! derivatives. In no event will the University of Notre Dame or its |
34 |
+ |
!! licensors be liable for any lost revenue, profit or data, or for |
35 |
+ |
!! direct, indirect, special, consequential, incidental or punitive |
36 |
+ |
!! damages, however caused and regardless of the theory of liability, |
37 |
+ |
!! arising out of the use of or inability to use software, even if the |
38 |
+ |
!! University of Notre Dame has been advised of the possibility of |
39 |
+ |
!! such damages. |
40 |
+ |
!! |
41 |
+ |
|
42 |
|
!! Fortran interface to C entry plug. |
43 |
|
|
44 |
|
module simulation |
604 |
|
n = nLocal |
605 |
|
end function getNlocal |
606 |
|
|
566 |
– |
|
607 |
|
end module simulation |
568 |
– |
|
569 |
– |
|
570 |
– |
subroutine setFortranSim(setThisSim, CnGlobal, CnLocal, c_idents, & |
571 |
– |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
572 |
– |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
573 |
– |
status) |
574 |
– |
use definitions, ONLY : dp |
575 |
– |
use simulation |
576 |
– |
|
577 |
– |
type (simtype) :: setThisSim |
578 |
– |
integer, intent(inout) :: CnGlobal, CnLocal |
579 |
– |
integer, dimension(CnLocal),intent(inout) :: c_idents |
580 |
– |
|
581 |
– |
integer :: CnLocalExcludes |
582 |
– |
integer, dimension(2,CnLocalExcludes), intent(inout) :: CexcludesLocal |
583 |
– |
integer :: CnGlobalExcludes |
584 |
– |
integer, dimension(CnGlobalExcludes), intent(inout) :: CexcludesGlobal |
585 |
– |
integer, dimension(CnGlobal),intent(inout) :: CmolMembership |
586 |
– |
!! Result status, success = 0, status = -1 |
587 |
– |
integer, intent(inout) :: status |
588 |
– |
|
589 |
– |
!! mass factors used for molecular cutoffs |
590 |
– |
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
591 |
– |
integer, intent(in):: CnGroups |
592 |
– |
integer, dimension(CnGlobal), intent(inout):: CglobalGroupMembership |
593 |
– |
|
594 |
– |
call SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
595 |
– |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
596 |
– |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
597 |
– |
status) |
598 |
– |
end subroutine setFortranSim |
599 |
– |
|
600 |
– |
subroutine setFortranBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
601 |
– |
use simulation, only : setBox |
602 |
– |
use definitions, ONLY : dp |
603 |
– |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
604 |
– |
integer :: cBoxIsOrthorhombic |
605 |
– |
|
606 |
– |
call setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
607 |
– |
|
608 |
– |
end subroutine setFortranBox |