| 45 |
|
|
| 46 |
|
!! @author Charles F. Vardeman II |
| 47 |
|
!! @author Matthew Meineke |
| 48 |
< |
!! @version $Id: doForces.F90,v 1.14 2005-04-21 14:12:19 chrisfen Exp $, $Date: 2005-04-21 14:12:19 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
| 48 |
> |
!! @version $Id: doForces.F90,v 1.15 2005-05-05 14:47:35 chrisfen Exp $, $Date: 2005-05-05 14:47:35 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
| 49 |
|
|
| 50 |
|
|
| 51 |
|
module doForces |
| 89 |
|
logical, save :: FF_uses_Charges |
| 90 |
|
logical, save :: FF_uses_Dipoles |
| 91 |
|
logical, save :: FF_uses_Quadrupoles |
| 92 |
< |
logical, save :: FF_uses_sticky |
| 92 |
> |
logical, save :: FF_uses_Sticky |
| 93 |
> |
logical, save :: FF_uses_StickyPower |
| 94 |
|
logical, save :: FF_uses_GayBerne |
| 95 |
|
logical, save :: FF_uses_EAM |
| 96 |
|
logical, save :: FF_uses_Shapes |
| 104 |
|
logical, save :: SIM_uses_Dipoles |
| 105 |
|
logical, save :: SIM_uses_Quadrupoles |
| 106 |
|
logical, save :: SIM_uses_Sticky |
| 107 |
+ |
logical, save :: SIM_uses_StickyPower |
| 108 |
|
logical, save :: SIM_uses_GayBerne |
| 109 |
|
logical, save :: SIM_uses_EAM |
| 110 |
|
logical, save :: SIM_uses_Shapes |
| 136 |
|
logical :: is_Dipole = .false. |
| 137 |
|
logical :: is_Quadrupole = .false. |
| 138 |
|
logical :: is_Sticky = .false. |
| 139 |
+ |
logical :: is_StickyPower = .false. |
| 140 |
|
logical :: is_GayBerne = .false. |
| 141 |
|
logical :: is_EAM = .false. |
| 142 |
|
logical :: is_Shape = .false. |
| 199 |
|
|
| 200 |
|
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
| 201 |
|
PropertyMap(i)%is_Sticky = thisProperty |
| 202 |
+ |
|
| 203 |
+ |
call getElementProperty(atypes, i, "is_StickyPower", thisProperty) |
| 204 |
+ |
PropertyMap(i)%is_StickyPower = thisProperty |
| 205 |
|
|
| 206 |
|
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
| 207 |
|
PropertyMap(i)%is_GayBerne = thisProperty |
| 227 |
|
SIM_uses_Charges = SimUsesCharges() |
| 228 |
|
SIM_uses_Dipoles = SimUsesDipoles() |
| 229 |
|
SIM_uses_Sticky = SimUsesSticky() |
| 230 |
+ |
SIM_uses_StickyPower = SimUsesStickyPower() |
| 231 |
|
SIM_uses_GayBerne = SimUsesGayBerne() |
| 232 |
|
SIM_uses_EAM = SimUsesEAM() |
| 233 |
|
SIM_uses_Shapes = SimUsesShapes() |
| 322 |
|
FF_uses_Charges = .false. |
| 323 |
|
FF_uses_Dipoles = .false. |
| 324 |
|
FF_uses_Sticky = .false. |
| 325 |
+ |
FF_uses_StickyPower = .false. |
| 326 |
|
FF_uses_GayBerne = .false. |
| 327 |
|
FF_uses_EAM = .false. |
| 328 |
|
FF_uses_Shapes = .false. |
| 372 |
|
FF_uses_DirectionalAtoms = .true. |
| 373 |
|
endif |
| 374 |
|
|
| 375 |
+ |
call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
| 376 |
+ |
MatchList) |
| 377 |
+ |
if (nMatches .gt. 0) then |
| 378 |
+ |
FF_uses_StickyPower = .true. |
| 379 |
+ |
FF_uses_DirectionalAtoms = .true. |
| 380 |
+ |
endif |
| 381 |
+ |
|
| 382 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 383 |
|
nMatches, MatchList) |
| 384 |
|
if (nMatches .gt. 0) then |
| 977 |
|
|
| 978 |
|
endif |
| 979 |
|
|
| 980 |
< |
|
| 980 |
> |
if (FF_uses_StickyPower .and. SIM_uses_stickypower) then |
| 981 |
> |
if ( PropertyMap(me_i)%is_StickyPower .and. & |
| 982 |
> |
PropertyMap(me_j)%is_StickyPower) then |
| 983 |
> |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 984 |
> |
pot, A, f, t, do_pot) |
| 985 |
> |
endif |
| 986 |
> |
endif |
| 987 |
> |
|
| 988 |
|
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
| 989 |
|
|
| 990 |
|
if ( PropertyMap(me_i)%is_GayBerne .and. & |
| 1262 |
|
logical :: doesit |
| 1263 |
|
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
| 1264 |
|
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
| 1265 |
< |
FF_uses_GayBerne .or. FF_uses_Shapes |
| 1265 |
> |
FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes |
| 1266 |
|
end function FF_UsesDirectionalAtoms |
| 1267 |
|
|
| 1268 |
|
function FF_RequiresPrepairCalc() result(doesit) |
