X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=f0dd611fb371f978bc27fa2536f919a259590a95;hb=099575234effbe5135b0cc8d8c25a9651ee96282;hp=968a9f1b27fee332a97d7b127f12dab0f149f646;hpb=3e42b5f53e0ec03cd03009f3b857931ce7ee25c2;p=unres.git diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F index 968a9f1..f0dd611 100644 --- a/source/cluster/wham/src-M/energy_p_new.F +++ b/source/cluster/wham/src-M/energy_p_new.F @@ -121,7 +121,15 @@ c print *,ecorr,ecorr5,ecorr6,eturn6 if (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) then call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1) endif - + 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 write(iout,*) "TEST_ENE",constr_homology if (constr_homology.ge.1) then call e_modeller(ehomology_constr) @@ -143,7 +151,7 @@ c write (iout,*) "ft(6)",fact(6),wliptran,eliptran & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6 & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr - & +wliptran*eliptran + & +wliptran*eliptran+wsaxs*esaxs_constr else etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2+welec*fact(1)*ees & +wvdwpp*evdw1 @@ -153,7 +161,7 @@ c write (iout,*) "ft(6)",fact(6),wliptran,eliptran & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6 & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d & +wbond*estr+wsccor*fact(1)*esccor+ehomology_constr - & +wliptran*eliptran + & +wliptran*eliptran+wsaxs*esaxs_constr endif #else if (shield_mode.gt.0) then @@ -165,7 +173,7 @@ c write (iout,*) "ft(6)",fact(6),wliptran,eliptran & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6 & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d & +wbond*estr+wsccor*fact(1)*esccor+ehomology_constr - & +wliptran*eliptran + & +wliptran*eliptran+wsaxs*esaxs_constr else etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2 & +welec*fact(1)*(ees+evdw1) @@ -175,7 +183,7 @@ c write (iout,*) "ft(6)",fact(6),wliptran,eliptran & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6 & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr - & +wliptran*eliptran + & +wliptran*eliptran+wsaxs*esaxs_constr endif #endif @@ -212,6 +220,7 @@ c write (iout,*) "ft(6)",fact(6),wliptran,eliptran energia(20)=edihcnstr energia(24)=ehomology_constr energia(21)=evdw_t + energia(25)=Esaxs_constr c energia(24)=ethetacnstr energia(22)=eliptran c detecting NaNQ @@ -398,6 +407,7 @@ C------------------------------------------------------------------------ edihcnstr=energia(20) estr=energia(18) ehomology_constr=energia(24) + esaxs_constr=energia(25) c ethetacnstr=energia(24) #ifdef SPLITELE write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),evdw1, @@ -407,8 +417,8 @@ c ethetacnstr=energia(24) & ecorr,wcorr*fact(3),ecorr5,wcorr5*fact(4),ecorr6,wcorr6*fact(5), & eel_loc,wel_loc*fact(2),eello_turn3,wturn3*fact(2), & eello_turn4,wturn4*fact(3),eello_turn6,wturn6*fact(5), - & esccor,wsccor*fact(1),edihcnstr,ehomology_constr,ebr*nss, - & etot + & esccor,wsccor*fact(1),edihcnstr,ehomology_constr, + & wsaxs*esaxs_constr,ebr*nss,etot 10 format (/'Virtual-chain energies:'// & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ @@ -431,6 +441,7 @@ c ethetacnstr=energia(24) & '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)'/ & 'ETOT= ',1pE16.6,' (total)') #else @@ -440,7 +451,7 @@ c ethetacnstr=energia(24) & ecorr6,wcorr6*fact(5),eel_loc,wel_loc*fact(2), & eello_turn3,wturn3*fact(2),eello_turn4,wturn4*fact(3), & eello_turn6,wturn6*fact(5),esccor*fact(1),wsccor, - & edihcnstr,ehomology_constr,ebr*nss, + & edihcnstr,ehomology_constr,esaxs_constr*wsaxs,ebr*nss, & etot 10 format (/'Virtual-chain energies:'// & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ @@ -463,6 +474,7 @@ c ethetacnstr=energia(24) & '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)'/ & 'ETOT= ',1pE16.6,' (total)') #endif @@ -1182,6 +1194,7 @@ C logical lprn integer icant external icant + integer xshift,yshift,zshift evdw=0.0D0 evdw_t=0.0d0 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon @@ -2127,6 +2140,7 @@ C include 'COMMON.FFIELD' include 'COMMON.SHIELD' + integer xshift,yshift,zshift dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3), & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3) double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4), @@ -3542,6 +3556,7 @@ C include 'COMMON.INTERACT' include 'COMMON.FFIELD' include 'COMMON.IOUNITS' + integer xshift,yshift,zshift dimension ggg(3) evdw2=0.0D0 evdw2_14=0.0d0 @@ -3991,8 +4006,12 @@ c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d j = jres_homo(ii) dij=dist(i,j) c write (iout,*) "dij(",i,j,") =",dij + nexl=0 do k=1,constr_homology - if(.not.l_homo(k,ii)) cycle + if(.not.l_homo(k,ii)) then + nexl=nexl+1 + cycle + endif distance(k)=odl(k,ii)-dij c write (iout,*) "distance(",k,") =",distance(k) c @@ -4030,7 +4049,15 @@ c write (iout,* )"min_odl",min_odl write (iout,*) "distancek",(distancek(k),k=1,constr_homology) write (iout,* )"min_odl",min_odl #endif +#ifdef OLDRESTR odleg2=0.0d0 +#else + if (waga_dist.ge.0.0d0) then + odleg2=nexl + else + odleg2=0.0d0 + endif +#endif do k=1,constr_homology c Nie wiem po co to liczycie jeszcze raz! c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/ @@ -4186,8 +4213,11 @@ 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 & 6.28318+dih_diff(i,k) - +#ifdef OLD_DIHED kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument +#else + kat3=(dcos(dih_diff(k))-1)*sigma_dih(k,i) +#endif c kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i) gdih(k)=dexp(kat3) kat2=kat2+gdih(k) @@ -4215,7 +4245,11 @@ c ---------------------------------------------------------------------- sum_gdih=kat2 sum_sgdih=0.0d0 do k=1,constr_homology +#ifdef OLD_DIHED sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i) ! waga_angle rmvd +#else + sgdih=-gdih(k)*dsin(dih_diff(k))*sigma_dih(k,i) +#endif c sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle sum_sgdih=sum_sgdih+sgdih enddo @@ -9333,7 +9367,7 @@ C gradient po costhet & )*wshield C grad_shield_side is Cbeta sidechain gradient grad_shield_side(j,ishield_list(i),i)= - & (sh_frac_dist_grad(j)*-2.0d0 + & (sh_frac_dist_grad(j)*(-2.0d0) & *VofOverlap & -scale_fac_dist*VSolvSphere/VSolvSphere_div/2.0d0* &(1.0d0/(-dsqrt(1.0d0-sinphi*sinthet))*( @@ -9501,7 +9535,7 @@ C gradient po costhet &*VofOverlap C grad_shield_side is Cbeta sidechain gradient grad_shield_side(j,ishield_list(i),i)= - & (sh_frac_dist_grad(j)*-2.0d0 + & (sh_frac_dist_grad(j)*(-2.0d0) & +scale_fac_dist*costhet_grad(j)*2.0d0/(1.0-costhet) & +scale_fac_dist*(cosphi_grad_long(j)) & *2.0d0/(1.0-cosphi)) @@ -9548,8 +9582,42 @@ C sscagrad=0.0d0 C endif 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 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC subroutine Eliptransfer(eliptran) implicit real*8 (a-h,o-z) @@ -9666,4 +9734,378 @@ C eliptran=elpitran+0.0 ! I am in water enddo return end -C------------------------------------------------------------------------------------- +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.LOCAL' + include 'COMMON.INTERACT' + include 'COMMON.VAR' + include 'COMMON.IOUNITS' + include 'COMMON.DERIV' + include 'COMMON.CONTROL' + include 'COMMON.NAMES' + include 'COMMON.FFIELD' + include 'COMMON.LANGEVIN' +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) + 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_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)-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 + 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.INTERACT' + include 'COMMON.GEO' + include 'COMMON.LOCAL' + include 'COMMON.VAR' + include 'COMMON.IOUNITS' + include 'COMMON.DERIV' + include 'COMMON.CONTROL' + include 'COMMON.NAMES' + include 'COMMON.FFIELD' + include 'COMMON.LANGEVIN' +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," isaxs_start",isaxs_start, + & " isaxs_end",isaxs_end + write (iout,*) "nnt",nnt," ntc",nct + do i=nnt,nct + write(iout,'(a6,i5,3f10.5,5x,2f10.5)') + & "CA",i,(C(j,i),j=1,3),pstok,restok(itype(i)) + enddo + do i=nnt,nct + write(iout,'(a6,i5,3f10.5)')"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 + 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