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Comparing trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 (file contents):
Revision 1948 by gezelter, Fri Jan 14 20:31:16 2005 UTC vs.
Revision 2085 by gezelter, Tue Mar 8 21:05:46 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.10 2005-01-14 20:31:12 gezelter Exp $, $Date: 2005-01-14 20:31:12 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $
48 > !! @version $Id: doForces.F90,v 1.11 2005-03-08 21:05:46 gezelter Exp $, $Date: 2005-03-08 21:05:46 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $
49  
50  
51   module doForces
# Line 57 | Line 57 | module doForces
57    use neighborLists  
58    use lj
59    use sticky
60 <  use dipole_dipole
61 <  use charge_charge
60 >  use electrostatic_module
61    use reaction_field
62    use gb_pair
63    use shapes
# Line 86 | Line 85 | module doForces
85    
86    logical, save :: FF_uses_DirectionalAtoms
87    logical, save :: FF_uses_LennardJones
88 <  logical, save :: FF_uses_Electrostatic
89 <  logical, save :: FF_uses_charges
90 <  logical, save :: FF_uses_dipoles
88 >  logical, save :: FF_uses_Electrostatics
89 >  logical, save :: FF_uses_Charges
90 >  logical, save :: FF_uses_Dipoles
91 >  logical, save :: FF_uses_Quadrupoles
92    logical, save :: FF_uses_sticky
93    logical, save :: FF_uses_GayBerne
94    logical, save :: FF_uses_EAM
# Line 101 | Line 101 | module doForces
101    logical, save :: SIM_uses_Electrostatics
102    logical, save :: SIM_uses_Charges
103    logical, save :: SIM_uses_Dipoles
104 +  logical, save :: SIM_uses_Quadrupoles
105    logical, save :: SIM_uses_Sticky
106    logical, save :: SIM_uses_GayBerne
107    logical, save :: SIM_uses_EAM
# Line 131 | Line 132 | module doForces
132       logical :: is_Electrostatic = .false.
133       logical :: is_Charge        = .false.
134       logical :: is_Dipole        = .false.
135 +     logical :: is_Quadrupole    = .false.
136       logical :: is_Sticky        = .false.
137       logical :: is_GayBerne      = .false.
138       logical :: is_EAM           = .false.
# Line 189 | Line 191 | contains
191         call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192         PropertyMap(i)%is_Dipole = thisProperty
193  
194 +       call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
195 +       PropertyMap(i)%is_Quadrupole = thisProperty
196 +
197         call getElementProperty(atypes, i, "is_Sticky", thisProperty)
198         PropertyMap(i)%is_Sticky = thisProperty
199  
# Line 306 | Line 311 | contains
311    
312      FF_uses_DirectionalAtoms = .false.
313      FF_uses_LennardJones = .false.
314 <    FF_uses_Electrostatic = .false.
314 >    FF_uses_Electrostatics = .false.
315      FF_uses_Charges = .false.    
316      FF_uses_Dipoles = .false.
317      FF_uses_Sticky = .false.
# Line 326 | Line 331 | contains
331      call getMatchingElementList(atypes, "is_Electrostatic", .true., &
332           nMatches, MatchList)
333      if (nMatches .gt. 0) then
334 <       FF_uses_Electrostatic = .true.
334 >       FF_uses_Electrostatics = .true.
335      endif
336  
337      call getMatchingElementList(atypes, "is_Charge", .true., &
338           nMatches, MatchList)
339      if (nMatches .gt. 0) then
340 <       FF_uses_charges = .true.  
341 <       FF_uses_electrostatic = .true.
340 >       FF_uses_Charges = .true.  
341 >       FF_uses_Electrostatics = .true.
342      endif
343      
344      call getMatchingElementList(atypes, "is_Dipole", .true., &
345           nMatches, MatchList)
346      if (nMatches .gt. 0) then
347 <       FF_uses_dipoles = .true.
348 <       FF_uses_electrostatic = .true.
347 >       FF_uses_Dipoles = .true.
348 >       FF_uses_Electrostatics = .true.
349 >       FF_uses_DirectionalAtoms = .true.
350 >    endif
351 >
352 >    call getMatchingElementList(atypes, "is_Quadrupole", .true., &
353 >         nMatches, MatchList)
354 >    if (nMatches .gt. 0) then
355 >       FF_uses_Quadrupoles = .true.
356 >       FF_uses_Electrostatics = .true.
357         FF_uses_DirectionalAtoms = .true.
358      endif
359      
# Line 920 | Line 933 | contains
933        
934      endif
935      
936 <    if (FF_uses_charges .and. SIM_uses_charges) then
936 >    if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
937        
938 <       if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
939 <          call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
940 <               pot, f, do_pot)
938 >       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 <    endif
945 <    
946 <    if (FF_uses_dipoles .and. SIM_uses_dipoles) then
947 <      
948 <       if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
949 <          call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
950 <               pot, eFrame, f, t, do_pot)
937 <          if (FF_uses_RF .and. SIM_uses_RF) then
938 <             call accumulate_rf(i, j, r, eFrame, sw)
939 <             call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
944 >       if (FF_uses_dipoles .and. SIM_uses_dipoles) then      
945 >          if ( PropertyMap(me_i)%is_Dipole .and. &
946 >               PropertyMap(me_j)%is_Dipole) then
947 >             if (FF_uses_RF .and. SIM_uses_RF) then
948 >                call accumulate_rf(i, j, r, eFrame, sw)
949 >                call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
950 >             endif
951            endif
952         endif
942 –
953      endif
954  
955 +
956      if (FF_uses_Sticky .and. SIM_uses_sticky) then
957  
958         if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
# Line 1222 | Line 1233 | contains
1233   function FF_UsesDirectionalAtoms() result(doesit)
1234     logical :: doesit
1235     doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1236 <        FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1236 >        FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1237 >        FF_uses_GayBerne .or. FF_uses_Shapes
1238   end function FF_UsesDirectionalAtoms
1239  
1240   function FF_RequiresPrepairCalc() result(doesit)

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