--- trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 2005/09/18 20:45:38 2309 +++ trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 2005/09/19 23:21:46 2310 @@ -45,7 +45,7 @@ !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: doForces.F90,v 1.46 2005-09-18 20:45:38 chrisfen Exp $, $Date: 2005-09-18 20:45:38 $, $Name: not supported by cvs2svn $, $Revision: 1.46 $ +!! @version $Id: doForces.F90,v 1.47 2005-09-19 23:21:46 chrisfen Exp $, $Date: 2005-09-19 23:21:46 $, $Name: not supported by cvs2svn $, $Revision: 1.47 $ module doForces @@ -75,6 +75,7 @@ module doForces #include "UseTheForce/fSwitchingFunction.h" #include "UseTheForce/fCutoffPolicy.h" #include "UseTheForce/DarkSide/fInteractionMap.h" +#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" INTEGER, PARAMETER:: PREPAIR_LOOP = 1 @@ -504,7 +505,6 @@ contains subroutine init_FF(thisESM, thisStat) integer, intent(in) :: thisESM - real(kind=dp), intent(in) :: dampingAlpha integer, intent(out) :: thisStat integer :: my_status, nMatches integer, pointer :: MatchList(:) => null() @@ -547,12 +547,12 @@ contains !! check to make sure the reaction field setting makes sense if (FF_uses_Dipoles) then - if (electrostaticSummationMethod == 3) then + if (electrostaticSummationMethod == REACTION_FIELD) then dielect = getDielect() call initialize_rf(dielect) endif else - if (electrostaticSummationMethod == 3) then + if (electrostaticSummationMethod == REACTION_FIELD) then write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' thisStat = -1 haveSaneForceField = .false. @@ -970,7 +970,7 @@ contains if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then - if (electrostaticSummationMethod == 3) then + if (electrostaticSummationMethod == REACTION_FIELD) then #ifdef IS_MPI call scatter(rf_Row,rf,plan_atom_row_3d) @@ -1080,7 +1080,7 @@ contains call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & pot, eFrame, f, t, do_pot) - if (electrostaticSummationMethod == 3) then + if (electrostaticSummationMethod == REACTION_FIELD) then ! CHECK ME (RF needs to know about all electrostatic types) call accumulate_rf(i, j, r, eFrame, sw) @@ -1362,7 +1362,7 @@ contains function FF_RequiresPostpairCalc() result(doesit) logical :: doesit - if (electrostaticSummationMethod == 3) doesit = .true. + if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. end function FF_RequiresPostpairCalc #ifdef PROFILE