end
c----------------------------------------------------------------------------
- double precision function sscale2(r,r_cut,rlamb)
- double precision r,gamm
- if(r.lt.r_cut-rlamb) then
+ double precision function sscale2(r,r_cut,r0,rlamb)
+ implicit none
+ double precision r,gamm,r_cut,r0,rlamb,rr
+ rr = dabs(r-r0)
+c write (2,*) "r",r," r_cut",r_cut," r0",r0," rlamb",rlamb
+c write (2,*) "rr",rr
+ if(rr.lt.r_cut-rlamb) then
sscale2=1.0d0
- else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
- gamm=(r-(r_cut-rlamb))/rlamb
+ else if(rr.le.r_cut.and.rr.ge.r_cut-rlamb) then
+ gamm=(rr-(r_cut-rlamb))/rlamb
sscale2=1.0d0+gamm*gamm*(2*gamm-3.0d0)
else
sscale2=0d0
return
end
C-----------------------------------------------------------------------
- double precision function sscalgrad2(r,r_cut,rlamb)
- double precision r,gamm
- if(r.lt.r_cut-rlamb) then
+ double precision function sscalgrad2(r,r_cut,r0,rlamb)
+ implicit none
+ double precision r,gamm,r_cut,r0,rlamb,rr
+ rr = dabs(r-r0)
+ if(rr.lt.r_cut-rlamb) then
sscalgrad2=0.0d0
- else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
- gamm=(r-(r_cut-rlamb))/rlamb
- sscalgrad2=gamm*(6*gamm-6.0d0)/rlamb
+ else if(rr.le.r_cut.and.rr.ge.r_cut-rlamb) then
+ gamm=(rr-(r_cut-rlamb))/rlamb
+ if (r.ge.r0) then
+ sscalgrad2=gamm*(6*gamm-6.0d0)/rlamb
+ else
+ sscalgrad2=-gamm*(6*gamm-6.0d0)/rlamb
+ endif
else
sscalgrad2=0.0d0
endif
dijCACA=dist(i,j)
sigma2CACA=scal_rad**2*0.25d0/
& (restok(itype(j))**2+restok(itype(i))**2)
- rrr = 2.0d0/dsqrt(sigma2CACA)
- sss2 = sscale2(dijCACA,rrr,0.3d0)
- if (sss2.ne.0.0d0) then
- ssgrad2 = sscalgrad2(dijCACA,rrr,0.3d0)
+
+ IF (saxs_cutoff.eq.0) THEN
+ do k=1,nsaxs
+ dk = distsaxs(k)
+ expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)
+ Pcalc(k) = Pcalc(k)+expCACA
+ CACAgrad = sigma2CACA*(dijCACA-dk)*expCACA
+ do l=1,3
+ aux = CACAgrad*(C(l,j)-C(l,i))/dijCACA
+ PgradC(k,l,i) = PgradC(k,l,i)-aux
+ PgradC(k,l,j) = PgradC(k,l,j)+aux
+ enddo ! l
+ enddo ! k
+ ELSE
+ rrr = saxs_cutoff*2.0d0/dsqrt(sigma2CACA)
do k=1,nsaxs
dk = distsaxs(k)
+c write (2,*) "ijk",i,j,k
+ sss2 = sscale2(dijCACA,rrr,dk,0.3d0)
+ if (sss2.eq.0.0d0) cycle
+ ssgrad2 = sscalgrad2(dijCACA,rrr,dk,0.3d0)
+ if (energy_dec) write(iout,'(a4,3i5,5f10.4)')
+ & 'saxs',i,j,k,dijCACA,rrr,dk,sss2,ssgrad2
expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)*sss2
Pcalc(k) = Pcalc(k)+expCACA
#ifdef DEBUG
write(iout,*) "i j k Pcalc",i,j,Pcalc(k)
#endif
- CACAgrad = sigma2CACA*(dijCACA-dk)*expCACA+
+ CACAgrad = -sigma2CACA*(dijCACA-dk)*expCACA+
& ssgrad2*expCACA/sss2
do l=1,3
c CA CA
aux = CACAgrad*(C(l,j)-C(l,i))/dijCACA
- PgradC(k,l,i) = PgradC(k,l,i)-aux
- PgradC(k,l,j) = PgradC(k,l,j)+aux
+ PgradC(k,l,i) = PgradC(k,l,i)+aux
+ PgradC(k,l,j) = PgradC(k,l,j)-aux
enddo ! l
enddo ! k
- endif ! sss
+ ENDIF
#endif
enddo ! j
enddo ! iint
enddo
Esaxs_constr = dlog(Cnorm)
do k=1,nsaxs
- Esaxs_constr = Esaxs_constr - Psaxs(k)*dlog(Pcalc(k))
+ if (Pcalc(k).gt.0.0d0)
+ & Esaxs_constr = Esaxs_constr - Psaxs(k)*dlog(Pcalc(k))
#ifdef DEBUG
write (iout,*) "k",k," Esaxs_constr",Esaxs_constr
#endif
auxX=0.0d0
auxX1=0.d0
do k=1,nsaxs
- auxC = auxC +Psaxs(k)*PgradC(k,l,i)/Pcalc(k)
+ if (Pcalc(k).gt.0)
+ & auxC = auxC +Psaxs(k)*PgradC(k,l,i)/Pcalc(k)
auxC1 = auxC1+PgradC(k,l,i)
#ifdef ALLSAXS
auxX = auxX +Psaxs(k)*PgradX(k,l,i)/Pcalc(k)