| 1 |
gezelter |
246 |
!! |
| 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 |
tim |
9 |
module notifyCutoffs |
| 43 |
gezelter |
507 |
|
| 44 |
tim |
9 |
use definitions |
| 45 |
chuckv |
563 |
use doForces, only: createRCuts |
| 46 |
tim |
9 |
use reaction_field, only: setCutoffsRF |
| 47 |
|
|
use lj, only: setCutoffLJ |
| 48 |
|
|
use eam, only: setCutoffEAM |
| 49 |
|
|
use switcheroo, only: set_switch |
| 50 |
|
|
use status |
| 51 |
|
|
implicit none |
| 52 |
|
|
|
| 53 |
|
|
PRIVATE |
| 54 |
|
|
|
| 55 |
|
|
character(len = statusMsgSize) :: errMsg |
| 56 |
|
|
|
| 57 |
|
|
#define __FORTRAN90 |
| 58 |
|
|
#include "UseTheForce/fSwitchingFunction.h" |
| 59 |
|
|
|
| 60 |
|
|
public::cutoffNotify |
| 61 |
gezelter |
507 |
|
| 62 |
tim |
9 |
contains |
| 63 |
gezelter |
507 |
|
| 64 |
tim |
9 |
subroutine cutoffNotify( this_rcut, this_rsw, this_rlist ) |
| 65 |
gezelter |
507 |
|
| 66 |
tim |
9 |
real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist |
| 67 |
gezelter |
507 |
|
| 68 |
tim |
9 |
real(kind=dp) :: rsw, rcut, rlist |
| 69 |
|
|
integer :: localError |
| 70 |
|
|
logical :: do_shift |
| 71 |
gezelter |
507 |
|
| 72 |
tim |
9 |
rcut = this_rcut |
| 73 |
|
|
rsw = this_rsw |
| 74 |
|
|
rlist = this_rlist |
| 75 |
gezelter |
507 |
|
| 76 |
tim |
9 |
if (rcut .lt. rsw) then |
| 77 |
gezelter |
507 |
|
| 78 |
tim |
9 |
write(errMsg, *) 'cutoffRadius is ', rcut, newline // tab, & |
| 79 |
gezelter |
507 |
'but switchingRadius is set larger at ', rsw , newline // tab, & |
| 80 |
|
|
'That is probably not what you wanted to do!' |
| 81 |
|
|
|
| 82 |
tim |
9 |
call handleWarning("cutoffNotify", errMsg) |
| 83 |
|
|
|
| 84 |
gezelter |
507 |
endif |
| 85 |
tim |
9 |
|
| 86 |
gezelter |
507 |
if (rlist .lt. rcut) then |
| 87 |
tim |
9 |
|
| 88 |
gezelter |
507 |
write(errMsg, *) 'neighborListRadius is ', rlist, newline & |
| 89 |
|
|
// tab, 'but cutoffRadius is set larger at ', rcut , newline & |
| 90 |
|
|
// tab, 'That is probably a programming error!' |
| 91 |
tim |
9 |
|
| 92 |
gezelter |
507 |
call handleWarning("cutoffNotify", errMsg) |
| 93 |
tim |
9 |
|
| 94 |
gezelter |
507 |
endif |
| 95 |
tim |
9 |
|
| 96 |
gezelter |
507 |
do_shift = .false. |
| 97 |
|
|
if (abs(rcut-rsw) .lt. 0.0001) then |
| 98 |
|
|
|
| 99 |
|
|
write(errMsg, *) & |
| 100 |
|
|
'cutoffRadius and switchingRadius are set to the same', newline & |
| 101 |
|
|
// tab, 'value. OOPSE will use shifted Lennard-Jones', newline & |
| 102 |
|
|
// tab, 'potentials instead of switching functions.' |
| 103 |
|
|
|
| 104 |
|
|
call handleInfo("cutoffNotify", errMsg) |
| 105 |
|
|
|
| 106 |
|
|
do_shift = .true. |
| 107 |
|
|
|
| 108 |
|
|
endif |
| 109 |
|
|
|
| 110 |
chuckv |
567 |
call createRCuts( defaultRlist=rlist,stat=localError ) |
| 111 |
gezelter |
507 |
call setCutoffsRF( rcut, rsw ) |
| 112 |
|
|
call setCutoffLJ( rcut, do_shift, localError ) |
| 113 |
|
|
call setCutoffEAM( rcut, localError) |
| 114 |
|
|
call set_switch(GROUP_SWITCH, rsw, rcut) |
| 115 |
|
|
|
| 116 |
chuckv |
567 |
if (localError /= 0) then |
| 117 |
|
|
write(errMsg, *) 'An error has occured in setting the default cutoff' |
| 118 |
|
|
call handleError("cutoffNotify", errMsg) |
| 119 |
|
|
end if |
| 120 |
|
|
|
| 121 |
|
|
|
| 122 |
gezelter |
507 |
end subroutine cutoffNotify |
| 123 |
|
|
|
| 124 |
|
|
end module notifyCutoffs |
