+c----------------------------------------------------------------------------
+ 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(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
+ endif
+ return
+ end
+C-----------------------------------------------------------------------
+ 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(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
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine e_saxs(Esaxs_constr)
+ implicit none
+ include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+ include "COMMON.SETUP"
+ integer IERR
+#endif
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.DERIV'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.MD'
+ include 'COMMON.CONTROL'
+ include 'COMMON.NAMES'
+ include 'COMMON.TIME1'
+ include 'COMMON.FFIELD'
+c
+ double precision Esaxs_constr
+ integer i,iint,j,k,l
+ double precision PgradC(maxSAXS,3,maxres),
+ & PgradX(maxSAXS,3,maxres),Pcalc(maxSAXS)
+#ifdef MPI
+ double precision PgradC_(maxSAXS,3,maxres),
+ & PgradX_(maxSAXS,3,maxres),Pcalc_(maxSAXS)
+#endif
+ double precision dk,dijCACA,dijCASC,dijSCCA,dijSCSC,
+ & sigma2CACA,sigma2CASC,sigma2SCCA,sigma2SCSC,expCACA,expCASC,
+ & expSCCA,expSCSC,CASCgrad,SCCAgrad,SCSCgrad,aux,auxC,auxC1,
+ & auxX,auxX1,CACAgrad,Cnorm
+ double precision sss2,ssgrad2,rrr,sscalgrad2,sscale2
+ double precision dist
+ external dist
+c SAXS restraint penalty function
+#ifdef DEBUG
+ write(iout,*) "------- SAXS penalty function start -------"
+ write (iout,*) "nsaxs",nsaxs
+ write (iout,*) "Esaxs: iatsc_s",iatsc_s," iatsc_e",iatsc_e
+ write (iout,*) "Psaxs"
+ do i=1,nsaxs
+ write (iout,'(i5,e15.5)') i, Psaxs(i)
+ enddo
+#endif
+ Esaxs_constr = 0.0d0
+ do k=1,nsaxs
+ Pcalc(k)=0.0d0
+ do j=1,nres
+ do l=1,3
+ PgradC(k,l,j)=0.0d0
+ PgradX(k,l,j)=0.0d0
+ enddo
+ enddo
+ enddo
+ do i=iatsc_s,iatsc_e
+ if (itype(i).eq.ntyp1) cycle
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ if (itype(j).eq.ntyp1) cycle
+#ifdef ALLSAXS
+ dijCACA=dist(i,j)
+ dijCASC=dist(i,j+nres)
+ dijSCCA=dist(i+nres,j)
+ dijSCSC=dist(i+nres,j+nres)
+ sigma2CACA=2.0d0/(pstok**2)
+ sigma2CASC=4.0d0/(pstok**2+restok(itype(j))**2)
+ sigma2SCCA=4.0d0/(pstok**2+restok(itype(i))**2)
+ sigma2SCSC=4.0d0/(restok(itype(j))**2+restok(itype(i))**2)
+ do k=1,nsaxs
+ dk = distsaxs(k)
+ expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)
+ if (itype(j).ne.10) then
+ expCASC = dexp(-0.5d0*sigma2CASC*(dijCASC-dk)**2)
+ else
+ endif
+ expCASC = 0.0d0
+ if (itype(i).ne.10) then
+ expSCCA = dexp(-0.5d0*sigma2SCCA*(dijSCCA-dk)**2)
+ else
+ expSCCA = 0.0d0
+ endif
+ if (itype(i).ne.10 .and. itype(j).ne.10) then
+ expSCSC = dexp(-0.5d0*sigma2SCSC*(dijSCSC-dk)**2)
+ else
+ expSCSC = 0.0d0
+ endif
+ Pcalc(k) = Pcalc(k)+expCACA+expCASC+expSCCA+expSCSC
+#ifdef DEBUG
+ write(iout,*) "i j k Pcalc",i,j,Pcalc(k)
+#endif
+ CACAgrad = sigma2CACA*(dijCACA-dk)*expCACA
+ CASCgrad = sigma2CASC*(dijCASC-dk)*expCASC
+ SCCAgrad = sigma2SCCA*(dijSCCA-dk)*expSCCA
+ SCSCgrad = sigma2SCSC*(dijSCSC-dk)*expSCSC
+ 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
+c CA SC
+ if (itype(j).ne.10) then
+ aux = CASCgrad*(C(l,j+nres)-C(l,i))/dijCASC
+ PgradC(k,l,i) = PgradC(k,l,i)-aux
+ PgradC(k,l,j) = PgradC(k,l,j)+aux
+ PgradX(k,l,j) = PgradX(k,l,j)+aux
+ endif
+c SC CA
+ if (itype(i).ne.10) then
+ aux = SCCAgrad*(C(l,j)-C(l,i+nres))/dijSCCA
+ PgradX(k,l,i) = PgradX(k,l,i)-aux
+ PgradC(k,l,i) = PgradC(k,l,i)-aux
+ PgradC(k,l,j) = PgradC(k,l,j)+aux
+ endif
+c SC SC
+ if (itype(i).ne.10 .and. itype(j).ne.10) then
+ aux = SCSCgrad*(C(l,j+nres)-C(l,i+nres))/dijSCSC
+ PgradC(k,l,i) = PgradC(k,l,i)-aux
+ PgradC(k,l,j) = PgradC(k,l,j)+aux
+ PgradX(k,l,i) = PgradX(k,l,i)-aux
+ PgradX(k,l,j) = PgradX(k,l,j)+aux
+ endif
+ enddo ! l
+ enddo ! k
+#else
+ dijCACA=dist(i,j)
+ sigma2CACA=scal_rad**2*0.25d0/
+ & (restok(itype(j))**2+restok(itype(i))**2)
+
+ 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+
+ & 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
+ enddo ! l
+ enddo ! k
+ ENDIF
+#endif
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+#ifdef MPI
+ if (nfgtasks.gt.1) then
+ call MPI_AllReduce(Pcalc(1),Pcalc_(1),nsaxs,MPI_DOUBLE_PRECISION,
+ & MPI_SUM,FG_COMM,IERR)
+c if (fg_rank.eq.king) then
+ do k=1,nsaxs
+ Pcalc(k) = Pcalc_(k)
+ enddo
+c endif
+c call MPI_AllReduce(PgradC(k,1,1),PgradC_(k,1,1),3*maxsaxs*nres,
+c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
+c if (fg_rank.eq.king) then
+c do i=1,nres
+c do l=1,3
+c do k=1,nsaxs
+c PgradC(k,l,i) = PgradC_(k,l,i)
+c enddo
+c enddo
+c enddo
+c endif
+#ifdef ALLSAXS
+c call MPI_AllReduce(PgradX(k,1,1),PgradX_(k,1,1),3*maxsaxs*nres,
+c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
+c if (fg_rank.eq.king) then
+c do i=1,nres
+c do l=1,3
+c do k=1,nsaxs
+c PgradX(k,l,i) = PgradX_(k,l,i)
+c enddo
+c enddo
+c enddo
+c endif
+#endif
+ endif
+#endif
+ Cnorm = 0.0d0
+ do k=1,nsaxs
+ Cnorm = Cnorm + Pcalc(k)
+ enddo
+#ifdef MPI
+ if (fg_rank.eq.king) then
+#endif
+ Esaxs_constr = dlog(Cnorm)-wsaxs0
+ do k=1,nsaxs
+ 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
+ enddo
+#ifdef DEBUG
+ write (iout,*) "Cnorm",Cnorm," Esaxs_constr",Esaxs_constr
+#endif
+#ifdef MPI
+ endif
+#endif
+ gsaxsC=0.0d0
+ gsaxsX=0.0d0
+ do i=nnt,nct
+ do l=1,3
+ auxC=0.0d0
+ auxC1=0.0d0
+ auxX=0.0d0
+ auxX1=0.d0
+ do k=1,nsaxs
+ 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)
+ auxX1 = auxX1+PgradX(k,l,i)
+#endif
+ enddo
+ gsaxsC(l,i) = auxC - auxC1/Cnorm
+#ifdef ALLSAXS
+ gsaxsX(l,i) = auxX - auxX1/Cnorm
+#endif
+c write (iout,*) "l i",l,i," gradC",wsaxs*(auxC - auxC1/Cnorm),
+c * " gradX",wsaxs*(auxX - auxX1/Cnorm)
+ enddo
+ enddo
+#ifdef MPI
+c endif
+#endif
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine e_saxsC(Esaxs_constr)
+ implicit none
+ include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+ include "COMMON.SETUP"
+ integer IERR
+#endif
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.DERIV'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.MD'
+ include 'COMMON.CONTROL'
+ include 'COMMON.NAMES'
+ include 'COMMON.TIME1'
+ include 'COMMON.FFIELD'
+c
+ double precision Esaxs_constr
+ integer i,iint,j,k,l
+ double precision PgradC(3,maxres),PgradX(3,maxres),Pcalc,logPtot
+#ifdef MPI
+ double precision gsaxsc_(3,maxres),gsaxsx_(3,maxres),logPtot_
+#endif
+ double precision dk,dijCASPH,dijSCSPH,
+ & sigma2CA,sigma2SC,expCASPH,expSCSPH,
+ & CASPHgrad,SCSPHgrad,aux,auxC,auxC1,
+ & auxX,auxX1,Cnorm
+c SAXS restraint penalty function
+#ifdef DEBUG
+ write(iout,*) "------- SAXS penalty function start -------"
+ write (iout,*) "nsaxs",nsaxs
+
+ do i=nnt,nct
+ print *,MyRank,"C",i,(C(j,i),j=1,3)
+ enddo
+ do i=nnt,nct
+ print *,MyRank,"CSaxs",i,(Csaxs(j,i),j=1,3)
+ enddo
+#endif
+ Esaxs_constr = 0.0d0
+ logPtot=0.0d0
+ do j=isaxs_start,isaxs_end
+ Pcalc=0.0d0
+ do i=1,nres
+ do l=1,3
+ PgradC(l,i)=0.0d0
+ PgradX(l,i)=0.0d0
+ enddo
+ enddo
+ do i=nnt,nct
+ if (itype(i).eq.ntyp1) cycle
+ dijCASPH=0.0d0
+ dijSCSPH=0.0d0
+ do l=1,3
+ dijCASPH=dijCASPH+(C(l,i)-Csaxs(l,j))**2
+ enddo
+ if (itype(i).ne.10) then
+ do l=1,3
+ dijSCSPH=dijSCSPH+(C(l,i+nres)-Csaxs(l,j))**2
+ enddo
+ endif
+ sigma2CA=2.0d0/pstok**2
+ sigma2SC=4.0d0/restok(itype(i))**2
+ expCASPH = dexp(-0.5d0*sigma2CA*dijCASPH)
+ expSCSPH = dexp(-0.5d0*sigma2SC*dijSCSPH)
+ Pcalc = Pcalc+expCASPH+expSCSPH
+#ifdef DEBUG
+ write(*,*) "processor i j Pcalc",
+ & MyRank,i,j,dijCASPH,dijSCSPH, Pcalc
+#endif
+ CASPHgrad = sigma2CA*expCASPH
+ SCSPHgrad = sigma2SC*expSCSPH
+ do l=1,3
+ aux = (C(l,i+nres)-Csaxs(l,j))*SCSPHgrad
+ PgradX(l,i) = PgradX(l,i) + aux
+ PgradC(l,i) = PgradC(l,i)+(C(l,i)-Csaxs(l,j))*CASPHgrad+aux
+ enddo ! l
+ enddo ! i
+ do i=nnt,nct
+ do l=1,3
+ gsaxsc(l,i)=gsaxsc(l,i)+PgradC(l,i)/Pcalc
+ gsaxsx(l,i)=gsaxsx(l,i)+PgradX(l,i)/Pcalc
+ enddo
+ enddo
+ logPtot = logPtot - dlog(Pcalc)
+c print *,"me",me,MyRank," j",j," logPcalc",-dlog(Pcalc),
+c & " logPtot",logPtot
+ enddo ! j
+#ifdef MPI
+ if (nfgtasks.gt.1) then
+c write (iout,*) "logPtot before reduction",logPtot
+ call MPI_Reduce(logPtot,logPtot_,1,MPI_DOUBLE_PRECISION,
+ & MPI_SUM,king,FG_COMM,IERR)
+ logPtot = logPtot_
+c write (iout,*) "logPtot after reduction",logPtot
+ call MPI_Reduce(gsaxsC(1,1),gsaxsC_(1,1),3*nres,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+ if (fg_rank.eq.king) then
+ do i=1,nres
+ do l=1,3
+ gsaxsC(l,i) = gsaxsC_(l,i)
+ enddo
+ enddo
+ endif
+ call MPI_Reduce(gsaxsX(1,1),gsaxsX_(1,1),3*nres,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+ if (fg_rank.eq.king) then
+ do i=1,nres
+ do l=1,3
+ gsaxsX(l,i) = gsaxsX_(l,i)
+ enddo
+ enddo
+ endif
+ endif
+#endif
+ Esaxs_constr = logPtot
+ return
+ end