weights_(17)=wbond
weights_(18)=scal14
weights_(21)=wsccor
+ weights_(25)=wsaxs
C FG Master broadcasts the WEIGHTS_ array
call MPI_Bcast(weights_(1),n_ene,
& MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
wbond=weights(17)
scal14=weights(18)
wsccor=weights(21)
+ wsaxs=weights(25)
endif
time_Bcast=time_Bcast+MPI_Wtime()-time00
time_Bcastw=time_Bcastw+MPI_Wtime()-time00
call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
cd write (iout,*) "multibody_hb ecorr",ecorr
endif
+c write (iout,*) "nsaxs",nsaxs," saxs_mode",saxs_mode
+ if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
+ call e_saxs(Esaxs_constr)
+c write (iout,*) "From Esaxs: Esaxs_constr",Esaxs_constr
+ else if (nsaxs.gt.0 .and. saxs_mode.gt.0) then
+ call e_saxsC(Esaxs_constr)
+c write (iout,*) "From EsaxsC: Esaxs_constr",Esaxs_constr
+ else
+ Esaxs_constr = 0.0d0
+ endif
c print *,"Processor",myrank," computed Ucorr"
C
C If performing constraint dynamics, call the constraint energy
energia(22)=eliptran
energia(23)=Eafmforce
energia(24)=ehomology_constr
+ energia(25)=Esaxs_constr
c Here are the energies showed per procesor if the are more processors
c per molecule then we sum it up in sum_energy subroutine
c print *," Processor",myrank," calls SUM_ENERGY"
eliptran=energia(22)
Eafmforce=energia(23)
ehomology_constr=energia(24)
+ esaxs_constr=energia(25)
+c write (iout,*) "sum_energy esaxs_constr",esaxs_constr,
+c & " wsaxs",wsaxs
#ifdef SPLITELE
etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
& +wang*ebe+wtor*etors+wscloc*escloc
& +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
& +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
& +wbond*estr+Uconst+wsccor*esccor+ehomology_constr
- & +wliptran*eliptran+Eafmforce
+ & +wsaxs*esaxs_constr+wliptran*eliptran+Eafmforce
#else
etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
& +wang*ebe+wtor*etors+wscloc*escloc
& +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
& +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
& +wbond*estr+Uconst+wsccor*esccor+ehomology_constr
- & +wliptran*eliptran
+ & +wsaxs*esaxs_constr+wliptran*eliptran
& +Eafmforce
#endif
energia(0)=etot
#endif
#ifdef DEBUG
write (iout,*) "sum_gradient gvdwc, gvdwx"
- do i=1,nres
- write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
+ do i=0,nres
+ write (iout,'(i3,3e15.5,5x,3e15.5)')
& i,(gvdwx(j,i),j=1,3),(gvdwc(j,i),j=1,3)
enddo
call flush(iout)
#endif
+#ifdef DEBUG
+ write (iout,*) "sum_gradient gsaxsc, gsaxsx"
+ do i=0,nres
+ write (iout,'(i3,3e15.5,5x,3e15.5)')
+ & i,(gsaxsc(j,i),j=1,3),(gsaxsx(j,i),j=1,3)
+ enddo
+ call flush(iout)
+#endif
#ifdef MPI
C FG slaves call the following matching MPI_Bcast in ERGASTULUM
if (nfgtasks.gt.1 .and. fg_rank.eq.0)
& wcorr5*gradcorr5_long(j,i)+
& wcorr6*gradcorr6_long(j,i)+
& wturn6*gcorr6_turn_long(j,i)+
- & wstrain*ghpbc(j,i)
+ & wstrain*ghpbc(j,i)+
+ & wsaxs*gsaxsc(j,i)
& +wliptran*gliptranc(j,i)
& +gradafm(j,i)
& wcorr5*gradcorr5_long(j,i)+
& wcorr6*gradcorr6_long(j,i)+
& wturn6*gcorr6_turn_long(j,i)+
- & wstrain*ghpbc(j,i)
+ & wstrain*ghpbc(j,i)+
+ & wsaxs*gsaxsc(j,i)
& +wliptran*gliptranc(j,i)
& +gradafm(j,i)
do j=1,3
gradbufc(j,nres-1)=gradbufc_sum(j,nres)
enddo
- do i=nres-2,-1,-1
+ do i=nres-2,0,-1
+c do i=nres-2,nnt,-1
do j=1,3
gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
enddo
#ifdef DEBUG
write (iout,*) "gradbufc after summing"
do i=1,nres
- write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
+ write (iout,'(i3,3e15.5)') i,(gradbufc(j,i),j=1,3)
enddo
call flush(iout)
#endif
#endif
#ifdef DEBUG
write (iout,*) "gradbufc"
- do i=1,nres
- write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
+ do i=0,nres
+ write (iout,'(i3,3e15.5)') i,(gradbufc(j,i),j=1,3)
enddo
call flush(iout)
#endif
do j=1,3
gradbufc(j,nres-1)=gradbufc_sum(j,nres)
enddo
- do i=nres-2,-1,-1
+ do i=nres-2,0,-1
+c do i=nres-2,nnt,-1
do j=1,3
gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
enddo
c enddo
#ifdef DEBUG
write (iout,*) "gradbufc after summing"
- do i=1,nres
- write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
+ do i=0,nres
+ write (iout,'(i3,3e15.5)') i,(gradbufc(j,i),j=1,3)
enddo
call flush(iout)
#endif
#endif
gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
& wbond*gradbx(j,i)+
- & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
- & wsccor*gsccorx(j,i)
+ & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)
+ & +wsaxs*gsaxsx(j,i)
+ & +wsccor*gsccorx(j,i)
& +wscloc*gsclocx(j,i)
& +wliptran*gliptranx(j,i)
enddo
#ifdef DEBUG
write (iout,*) "gradc gradx gloc"
do i=1,nres
- write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
+ write (iout,'(i5,3e15.5,5x,3e15.5,5x,e15.5)')
& i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
enddo
#endif
Uconst=energia(20)
esccor=energia(21)
ehomology_constr=energia(24)
+ esaxs_constr=energia(25)
eliptran=energia(22)
Eafmforce=energia(23)
#ifdef SPLITELE
& ecorr,wcorr,
& ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
& eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
- & edihcnstr,ehomology_constr, ebr*nss,
+ & edihcnstr,ehomology_constr,esaxs_constr*wsaxs, ebr*nss,
& Uconst,eliptran,wliptran,Eafmforce,etot
10 format (/'Virtual-chain energies:'//
& 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
& 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
& 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
& 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
+ & 'E_SAXS=',1pE16.6,' (SAXS restraints)'/
& 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
& 'UCONST= ',1pE16.6,' (Constraint energy)'/
& 'ELT=',1pE16.6, ' WEIGHT=',1pD16.6,' (Lipid transfer energy)'/
& ecorr,wcorr,
& ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
& eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
- & ehomology_constr,ebr*nss,Uconst,
+ & ehomology_constr,esaxs_constr*wsaxs,ebr*nss,Uconst,
& eliptran,wliptran,Eafmforc,
& etot
10 format (/'Virtual-chain energies:'//
& 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
& 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
& 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
+ & 'E_SAXS=',1pE16.6,' (SAXS restraints)'/
& 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
& 'UCONST=',1pE16.6,' (Constraint energy)'/
& 'ELT=',1pE16.6, ' WEIGHT=',1pD16.6,' (Lipid transfer energy)'/
cd write (iout,*) '*******i',i,' iti1',iti
cd write (iout,*) 'b1',b1(:,iti)
cd write (iout,*) 'b2',b2(:,iti)
-cd write (iout,*) 'Ug',Ug(:,:,i-2)
+cd write (iout,*) "phi(",i,")=",phi(i)," sin1",sin1," cos1",cos1
+cd write (iout,*) 'Ug',Ug(:,:,i-2)
c if (i .gt. iatel_s+2) then
if (i .gt. nnt+2) then
call matvec2(Ug(1,1,i-2),b2(1,i-2),Ub2(1,i-2))
mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1)
enddo
C write (iout,*) 'mumu',i,b1(1,i-1),Ub2(1,i-2)
-c write (iout,*) 'mu ',mu(:,i-2),i-2
+cd write (iout,*) 'mu ',mu(:,i-2),i-2
+cd write (iout,*) 'b1 ',b1(:,i-1),i-2
+cd write (iout,*) 'Ub2 ',Ub2(:,i-2),i-2
+cd write (iout,*) 'Ug ',Ug(:,:,i-2),i-2
+cd write (iout,*) 'b2 ',b2(:,i-2),i-2
cd write (iout,*) 'mu1',mu1(:,i-2)
cd write (iout,*) 'mu2',mu2(:,i-2)
if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
C
C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition
do i=iturn3_start,iturn3_end
- if (i.le.1) cycle
+CAna if (i.le.1) cycle
C write(iout,*) "tu jest i",i
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
C changes suggested by Ana to avoid out of bounds
- & .or.((i+4).gt.nres)
- & .or.((i-1).le.0)
+CAna & .or.((i+4).gt.nres)
+CAna & .or.((i-1).le.0)
C end of changes by Ana
& .or. itype(i+2).eq.ntyp1
& .or. itype(i+3).eq.ntyp1) cycle
- if(i.gt.1)then
- if(itype(i-1).eq.ntyp1)cycle
- end if
- if(i.LT.nres-3)then
- if (itype(i+4).eq.ntyp1) cycle
- end if
+CAna if(i.gt.1)then
+CAna if(itype(i-1).eq.ntyp1)cycle
+CAna end if
+CAna if(i.LT.nres-3)then
+CAna if (itype(i+4).eq.ntyp1) cycle
+CAna end if
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
num_cont_hb(i)=num_conti
enddo
do i=iturn4_start,iturn4_end
- if (i.le.1) cycle
+cAna if (i.le.1) cycle
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
C changes suggested by Ana to avoid out of bounds
- & .or.((i+5).gt.nres)
- & .or.((i-1).le.0)
+cAna & .or.((i+5).gt.nres)
+cAna & .or.((i-1).le.0)
C end of changes suggested by Ana
& .or. itype(i+3).eq.ntyp1
& .or. itype(i+4).eq.ntyp1
- & .or. itype(i+5).eq.ntyp1
- & .or. itype(i).eq.ntyp1
- & .or. itype(i-1).eq.ntyp1
+cAna & .or. itype(i+5).eq.ntyp1
+cAna & .or. itype(i).eq.ntyp1
+cAna & .or. itype(i-1).eq.ntyp1
& ) cycle
dxi=dc(1,i)
dyi=dc(2,i)
c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
c
do i=iatel_s,iatel_e
- if (i.le.1) cycle
+cAna if (i.le.1) cycle
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
C changes suggested by Ana to avoid out of bounds
- & .or.((i+2).gt.nres)
- & .or.((i-1).le.0)
+cAna & .or.((i+2).gt.nres)
+cAna & .or.((i-1).le.0)
C end of changes by Ana
- & .or. itype(i+2).eq.ntyp1
- & .or. itype(i-1).eq.ntyp1
+cAna & .or. itype(i+2).eq.ntyp1
+cAna & .or. itype(i-1).eq.ntyp1
& ) cycle
dxi=dc(1,i)
dyi=dc(2,i)
num_conti=num_cont_hb(i)
do j=ielstart(i),ielend(i)
C write (iout,*) i,j
- if (j.le.1) cycle
+cAna if (j.le.1) cycle
if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1
C changes suggested by Ana to avoid out of bounds
- & .or.((j+2).gt.nres)
- & .or.((j-1).le.0)
+cAna & .or.((j+2).gt.nres)
+cAna & .or.((j-1).le.0)
C end of changes by Ana
- & .or.itype(j+2).eq.ntyp1
- & .or.itype(j-1).eq.ntyp1
+cAna & .or.itype(j+2).eq.ntyp1
+cAna & .or.itype(j-1).eq.ntyp1
&) cycle
call eelecij(i,j,ees,evdw1,eel_loc)
enddo ! j
gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
& +0.5d0*(pizda(1,1)+pizda(2,2))
C Cartesian derivatives
+!DIR$ UNROLL(0)
do l=1,3
c ghalf1=0.5d0*agg(l,1)
c ghalf2=0.5d0*agg(l,2)
logical lprn /.false./, lprn1 /.false./
etheta=0.0D0
do i=ithet_start,ithet_end
- if (i.eq.2) cycle
+c if (i.eq.2) cycle
c print *,i,itype(i-1),itype(i),itype(i-2)
if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1)
& .or.(itype(i).eq.ntyp1)) cycle
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+ if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
enddo
else
phii=0.0d0
- ityp1=nthetyp+1
+ ityp1=ithetyp(itype(i-2))
do k=1,nsingle
cosph1(k)=0.0d0
sinph1(k)=0.0d0
enddo
else
phii1=0.0d0
- ityp3=nthetyp+1
+ ityp3=ithetyp(itype(i))
do k=1,nsingle
cosph2(k)=0.0d0
sinph2(k)=0.0d0
c & dscp1,dscp2,sumene
c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
escloc = escloc + sumene
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+ & 'escloc',i,sumene
c write (2,*) "i",i," escloc",sumene,escloc,it,itype(i)
c & ,zz,xx,yy
c#define DEBUG
endif
enddo
- min_odl=minval(distancek)
+c min_odl=minval(distancek)
+ do kk=1,constr_homology
+ if(l_homo(kk,ii)) then
+ min_odl=distancek(kk)
+ exit
+ endif
+ enddo
+ do kk=1,constr_homology
+ if(l_homo(kk,ii) .and. distancek(kk).lt.min_odl)
+ & min_odl=distancek(kk)
+ enddo
+
c write (iout,* )"min_odl",min_odl
#ifdef DEBUG
write (iout,*) "ij dij",i,j,dij
do i=idihconstr_start_homo,idihconstr_end_homo
kat2=0.0d0
c betai=beta(i,i+1,i+2,i+3)
- betai = phi(i+3)
+ betai = phi(i)
c write (iout,*) "betai =",betai
do k=1,constr_homology
dih_diff(k)=pinorm(dih(k,i)-betai)
-c write (iout,*) "dih_diff(",k,") =",dih_diff(k)
+cd write (iout,'(a8,2i4,2f15.8)') "dih_diff",i,k,dih_diff(k)
+cd & ,sigma_dih(k,i)
c if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
c & -(6.28318-dih_diff(i,k))
c if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
c write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
ccc write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
ccc & gloc(nphi+i-3,icg)
- gloc(i,icg)=gloc(i,icg)+grad_dih3
+ gloc(i-3,icg)=gloc(i-3,icg)+grad_dih3
c if (i.eq.25) then
c write(iout,*) "i",i,"icg",icg,"gloc(",i,icg,")",gloc(i,icg)
c endif
c dtheta_i=theta(j)-thetaref(j,iref)
c dtheta_i=thetaref(k,i)-theta(i) ! original form without indexing
theta_diff(k)=thetatpl(k,i)-theta(i)
+cd write (iout,'(a8,2i4,2f15.8)') "theta_diff",i,k,theta_diff(k)
+cd & ,sigma_theta(k,i)
+
c
utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
c utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
dyy=-yytpl(k,i)+yytab(i) ! ibid y
dzz=-zztpl(k,i)+zztab(i) ! ibid z
c write(iout,*) "dxx, dyy, dzz"
-c write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
+cd write(iout,'(2i5,4f8.2)') k,i,dxx,dyy,dzz,sigma_d(k,i)
c
usc_diff_i=-0.5d0*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d rmvd from Gaussian argument
c usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?
esccor=0.0D0
do i=itau_start,itau_end
if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
- esccor_ii=0.0D0
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
c write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
phii=phi(i)
do intertyp=1,3 !intertyp
+ esccor_ii=0.0D0
cc Added 09 May 2012 (Adasko)
cc Intertyp means interaction type of backbone mainchain correlation:
c 1 = SC...Ca...Ca...Ca
v2ij=v2sccor(j,intertyp,isccori,isccori1)
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
+ if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+ if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)')
+ & 'esccor',i,intertyp,esccor_ii
c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
if (lprn)
return
end
+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)
+ 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.ne.0.0d0) then
+ 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
+ endif ! sss
+ enddo ! k
+#endif
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+#ifdef MPI
+ if (nfgtasks.gt.1) then
+ call MPI_Reduce(Pcalc(1),Pcalc_(1),nsaxs,MPI_DOUBLE_PRECISION,
+ & MPI_SUM,king,FG_COMM,IERR)
+ if (fg_rank.eq.king) then
+ do k=1,nsaxs
+ Pcalc(k) = Pcalc_(k)
+ enddo
+ endif
+ call MPI_Reduce(PgradC(k,1,1),PgradC_(k,1,1),3*maxsaxs*nres,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+ if (fg_rank.eq.king) then
+ do i=1,nres
+ do l=1,3
+ do k=1,nsaxs
+ PgradC(k,l,i) = PgradC_(k,l,i)
+ enddo
+ enddo
+ enddo
+ endif
+#ifdef ALLSAXS
+ call MPI_Reduce(PgradX(k,1,1),PgradX_(k,1,1),3*maxsaxs*nres,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+ if (fg_rank.eq.king) then
+ do i=1,nres
+ do l=1,3
+ do k=1,nsaxs
+ PgradX(k,l,i) = PgradX_(k,l,i)
+ enddo
+ enddo
+ enddo
+ endif
+#endif
+ endif
+#endif
+#ifdef MPI
+ if (fg_rank.eq.king) then
+#endif
+ Cnorm = 0.0d0
+ do k=1,nsaxs
+ Cnorm = Cnorm + Pcalc(k)
+ enddo
+ Esaxs_constr = dlog(Cnorm)
+ 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
+ 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
+ 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
projects / unres.git / blobdiff