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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 2259 by gezelter, Mon Jun 27 21:01:36 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.13 2005-04-15 22:03:37 gezelter Exp $, $Date: 2005-04-15 22:03:37 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $
48 > !! @version $Id: doForces.F90,v 1.20 2005-06-27 21:01:30 gezelter Exp $, $Date: 2005-06-27 21:01:30 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $
49  
50  
51   module doForces
# Line 73 | Line 73 | module doForces
73  
74   #define __FORTRAN90
75   #include "UseTheForce/fSwitchingFunction.h"
76 + #include "UseTheForce/DarkSide/fInteractionMap.h"
77  
78    INTEGER, PARAMETER:: PREPAIR_LOOP = 1
79    INTEGER, PARAMETER:: PAIR_LOOP    = 2
# Line 89 | Line 90 | module doForces
90    logical, save :: FF_uses_Charges
91    logical, save :: FF_uses_Dipoles
92    logical, save :: FF_uses_Quadrupoles
93 <  logical, save :: FF_uses_sticky
93 >  logical, save :: FF_uses_Sticky
94 >  logical, save :: FF_uses_StickyPower
95    logical, save :: FF_uses_GayBerne
96    logical, save :: FF_uses_EAM
97    logical, save :: FF_uses_Shapes
# Line 103 | Line 105 | module doForces
105    logical, save :: SIM_uses_Dipoles
106    logical, save :: SIM_uses_Quadrupoles
107    logical, save :: SIM_uses_Sticky
108 +  logical, save :: SIM_uses_StickyPower
109    logical, save :: SIM_uses_GayBerne
110    logical, save :: SIM_uses_EAM
111    logical, save :: SIM_uses_Shapes
# Line 134 | Line 137 | module doForces
137       logical :: is_Dipole        = .false.
138       logical :: is_Quadrupole    = .false.
139       logical :: is_Sticky        = .false.
140 +     logical :: is_StickyPower   = .false.
141       logical :: is_GayBerne      = .false.
142       logical :: is_EAM           = .false.
143       logical :: is_Shape         = .false.
# Line 196 | Line 200 | contains
200  
201         call getElementProperty(atypes, i, "is_Sticky", thisProperty)
202         PropertyMap(i)%is_Sticky = thisProperty
203 +      
204 +       call getElementProperty(atypes, i, "is_StickyPower", thisProperty)
205 +       PropertyMap(i)%is_StickyPower = thisProperty
206  
207         call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
208         PropertyMap(i)%is_GayBerne = thisProperty
# Line 221 | Line 228 | contains
228      SIM_uses_Charges = SimUsesCharges()
229      SIM_uses_Dipoles = SimUsesDipoles()
230      SIM_uses_Sticky = SimUsesSticky()
231 +    SIM_uses_StickyPower = SimUsesStickyPower()
232      SIM_uses_GayBerne = SimUsesGayBerne()
233      SIM_uses_EAM = SimUsesEAM()
234      SIM_uses_Shapes = SimUsesShapes()
# Line 315 | Line 323 | contains
323      FF_uses_Charges = .false.    
324      FF_uses_Dipoles = .false.
325      FF_uses_Sticky = .false.
326 +    FF_uses_StickyPower = .false.
327      FF_uses_GayBerne = .false.
328      FF_uses_EAM = .false.
329      FF_uses_Shapes = .false.
# Line 364 | Line 373 | contains
373         FF_uses_DirectionalAtoms = .true.
374      endif
375  
376 +    call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
377 +         MatchList)
378 +    if (nMatches .gt. 0) then
379 +       FF_uses_StickyPower = .true.
380 +       FF_uses_DirectionalAtoms = .true.
381 +    endif
382 +    
383      call getMatchingElementList(atypes, "is_GayBerne", .true., &
384           nMatches, MatchList)
385      if (nMatches .gt. 0) then
# Line 908 | Line 924 | contains
924      real ( kind = dp ), intent(inout) :: rijsq
925      real ( kind = dp )                :: r
926      real ( kind = dp ), intent(inout) :: d(3)
927 +    real ( kind = dp ) :: ebalance
928      integer :: me_i, me_j
929 +
930 +    integer :: iMap
931  
932      r = sqrt(rijsq)
933      vpair = 0.0d0
# Line 922 | Line 941 | contains
941      me_j = atid(j)
942   #endif
943  
944 <    !    write(*,*) i, j, me_i, me_j
926 <
927 <    if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
944 >    iMap = InteractionMap(me_i, me_j)%InteractionHash
945  
946 <       if ( PropertyMap(me_i)%is_LennardJones .and. &
947 <            PropertyMap(me_j)%is_LennardJones ) then
931 <          call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
932 <       endif
933 <
946 >    if ( iand(iMap, LJ_PAIR).ne.0 ) then
947 >       call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
948      endif
949  
950 <    if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
950 >    if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
951 >       call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
952 >            pot, eFrame, f, t, do_pot)
953  
954 <       if (PropertyMap(me_i)%is_Electrostatic .and. &
939 <            PropertyMap(me_j)%is_Electrostatic) then
940 <          call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
941 <               pot, eFrame, f, t, do_pot)
942 <       endif
943 <
944 <       if (FF_uses_dipoles .and. SIM_uses_dipoles) then      
954 >       if (FF_uses_dipoles .and. SIM_uses_dipoles) then                
955            if ( PropertyMap(me_i)%is_Dipole .and. &
956                 PropertyMap(me_j)%is_Dipole) then
957               if (FF_uses_RF .and. SIM_uses_RF) then
# Line 952 | Line 962 | contains
962         endif
963      endif
964  
965 +    if ( iand(iMap, STICKY_PAIR).ne.0 ) then
966 +       call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
967 +            pot, A, f, t, do_pot)
968 +    endif
969  
970 <    if (FF_uses_Sticky .and. SIM_uses_sticky) then
971 <
972 <       if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
959 <          call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
960 <               pot, A, f, t, do_pot)
961 <       endif
962 <
970 >    if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
971 >       call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
972 >            pot, A, f, t, do_pot)
973      endif
974  
975 <
976 <    if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
977 <
978 <       if ( PropertyMap(me_i)%is_GayBerne .and. &
979 <            PropertyMap(me_j)%is_GayBerne) then
980 <          call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
981 <               pot, A, f, t, do_pot)
982 <       endif
973 <
975 >    if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
976 >       call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
977 >            pot, A, f, t, do_pot)
978 >    endif
979 >    
980 >    if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
981 >       call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
982 >            pot, A, f, t, do_pot)
983      endif
984  
985 <    if (FF_uses_EAM .and. SIM_uses_EAM) then
986 <
987 <       if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
979 <          call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
980 <               do_pot)
981 <       endif
982 <
985 >    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
986 >       call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
987 >            do_pot)
988      endif
989  
990 <
991 <    !    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
992 <
988 <    if (FF_uses_Shapes .and. SIM_uses_Shapes) then
989 <       if ( PropertyMap(me_i)%is_Shape .and. &
990 <            PropertyMap(me_j)%is_Shape ) then
991 <          call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
992 <               pot, A, f, t, do_pot)
993 <       endif
994 <
990 >    if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
991 >       call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
992 >            pot, A, f, t, do_pot)
993      endif
994  
995 +    if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
996 +       call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
997 +            pot, A, f, t, do_pot)
998 +    endif
999 +    
1000    end subroutine do_pair
1001  
1002    subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
# Line 1011 | Line 1014 | contains
1014      real ( kind = dp )                :: r, rc
1015      real ( kind = dp ), intent(inout) :: d(3), dc(3)
1016  
1017 <    logical :: is_EAM_i, is_EAM_j
1015 <
1016 <    integer :: me_i, me_j
1017 <
1018 <
1019 <    r = sqrt(rijsq)
1020 <    if (SIM_uses_molecular_cutoffs) then
1021 <       rc = sqrt(rcijsq)
1022 <    else
1023 <       rc = r
1024 <    endif
1025 <
1017 >    integer :: me_i, me_j, iMap
1018  
1019   #ifdef IS_MPI  
1020      me_i = atid_row(i)
# Line 1032 | Line 1024 | contains
1024      me_j = atid(j)  
1025   #endif
1026  
1027 <    if (FF_uses_EAM .and. SIM_uses_EAM) then
1036 <
1037 <       if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1038 <            call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1027 >    iMap = InteractionMap(me_i, me_j)%InteractionHash
1028  
1029 +    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1030 +            call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1031      endif
1032 <
1032 >    
1033    end subroutine do_prepair
1034  
1035  
# Line 1234 | Line 1225 | contains
1225      logical :: doesit
1226      doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1227           FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1228 <         FF_uses_GayBerne .or. FF_uses_Shapes
1228 >         FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1229    end function FF_UsesDirectionalAtoms
1230  
1231    function FF_RequiresPrepairCalc() result(doesit)

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