X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fenergy_p_new_barrier.F;h=535e8b2ae59729c9862a7fa7d3333b2c46b52682;hb=c45f3ac598572d95b62213f9ed78f4990a8f7735;hp=f8ca6117d9f394660470e3ad3961101f66c789a8;hpb=b3571ff407666d8bc4f750cbd8384322cd1d7b61;p=unres.git diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index f8ca611..535e8b2 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -92,7 +92,7 @@ C FG slaves receive the WEIGHTS array time_Bcastw=time_Bcastw+MPI_Wtime()-time00 c call chainbuild_cart endif -c print *,'Processor',myrank,' calling etotal ipot=',ipot +c write(iout,*) 'Processor',myrank,' calling etotal ipot=',ipot c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct #else c if (modecalc.eq.12.or.modecalc.eq.14) then @@ -310,6 +310,7 @@ C C If performing constraint dynamics, call the constraint energy C after the equilibration time if(usampl.and.totT.gt.eq_time) then +c write (iout,*) "CALL TO ECONSTR_BACK" call EconstrQ call Econstr_back else @@ -4862,6 +4863,8 @@ C logical lprn /.false./, lprn1 /.false./ etheta=0.0D0 do i=ithet_start,ithet_end + if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or. + &(itype(i).eq.ntyp1)) cycle dethetai=0.0d0 dephii=0.0d0 dephii1=0.0d0 @@ -4871,7 +4874,8 @@ C coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) enddo - if (i.gt.3) then +C if (i.gt.3) then + if (i.gt.3 .and. itype(i-3).ne.ntyp1) then #ifdef OSF phii=phi(i) if (phii.ne.phii) phii=150.0 @@ -4885,13 +4889,13 @@ C 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 endif - if (i.lt.nres) then + if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then #ifdef OSF phii1=phi(i+1) if (phii1.ne.phii1) phii1=150.0 @@ -4906,7 +4910,7 @@ C enddo else phii1=0.0d0 - ityp3=nthetyp+1 + ityp3=ithetyp(itype(i)) do k=1,nsingle cosph2(k)=0.0d0 sinph2(k)=0.0d0 @@ -5348,6 +5352,7 @@ C common /sccalc/ time11,time12,time112,theti,it,nlobit delta=0.02d0*pi escloc=0.0D0 +c write(iout,*) "ESC: loc_start",loc_start," loc_end",loc_end do i=loc_start,loc_end costtab(i+1) =dcos(theta(i+1)) sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1)) @@ -5961,9 +5966,21 @@ c MODELLER restraint function integer nnn, i, j, k, ki, irec, l integer katy, odleglosci, test7 real*8 odleg, odleg2, odleg3, kat, kat2, kat3, gdih(max_template) + real*8 Eval,Erot real*8 distance(max_template),distancek(max_template), & min_odl,godl(max_template),dih_diff(max_template) +c +c FP - 30/10/2014 Temporary specifications for homology restraints +c + double precision utheta_i,gutheta_i,sum_gtheta,sum_sgtheta, + & sgtheta + double precision, dimension (maxres) :: guscdiff,usc_diff + double precision, dimension (max_template) :: + & gtheta,dscdiff,uscdiffk,guscdiff2,guscdiff3, + & theta_diff +c + include 'COMMON.SBRIDGE' include 'COMMON.CHAIN' include 'COMMON.GEO' @@ -5974,6 +5991,12 @@ c MODELLER restraint function include 'COMMON.IOUNITS' include 'COMMON.MD' include 'COMMON.CONTROL' +c +c From subroutine Econstr_back +c + include 'COMMON.NAMES' + include 'COMMON.TIME1' +c do i=1,19 @@ -5986,17 +6009,26 @@ c MODELLER restraint function c Pseudo-energy and gradient from homology restraints (MODELLER-like c function) C AL 5/2/14 - Introduce list of restraints +c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d +#ifdef DEBUG + write(iout,*) "------- dist restrs start -------" +#endif do ii = link_start_homo,link_end_homo i = ires_homo(ii) j = jres_homo(ii) dij=dist(i,j) +c write (iout,*) "dij(",i,j,") =",dij do k=1,constr_homology distance(k)=odl(k,ii)-dij - distancek(k)= - & 0.5d0*waga_dist(iset)*distance(k)**2*sigma_odl(k,ii) +c write (iout,*) "distance(",k,") =",distance(k) + distancek(k)=0.5d0*distance(k)**2*sigma_odl(k,ii) ! waga_dist rmvd from Gaussian argument +c write (iout,*) "sigma_odl(",k,ii,") =",sigma_odl(k,ii) +c write (iout,*) "distancek(",k,") =",distancek(k) +c distancek(k)=0.5d0*waga_dist*distance(k)**2*sigma_odl(k,ii) enddo min_odl=minval(distancek) +c write (iout,* )"min_odl",min_odl #ifdef DEBUG write (iout,*) "ij dij",i,j,dij write (iout,*) "distance",(distance(k),k=1,constr_homology) @@ -6017,18 +6049,22 @@ ccc & distance(i,j,k)**2, "dist(i+1,j+1)=", dist(i+1,j+1), ccc & "sigma_odl(i,j,k)=", sigma_odl(i,j,k) enddo +c write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents +c write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps #ifdef DEBUG - write (iout,*) "godl",(godl(k),k=1,constr_homology) - write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 + write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents + write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps #endif odleg=odleg-dLOG(odleg2/constr_homology)+min_odl +c write (iout,*) "odleg",odleg ! sum of -ln-s c Gradient sum_godl=odleg2 - sum_sgodl=0.0 + sum_sgodl=0.0d0 do k=1,constr_homology c godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2)) -c & *waga_dist(iset))+min_odl - sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist(iset) +c & *waga_dist)+min_odl +c sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist + sgodl=-godl(k)*distance(k)*sigma_odl(k,ii) ! waga_dist rmvd sum_sgodl=sum_sgodl+sgodl c sgodl2=sgodl2+sgodl @@ -6037,7 +6073,12 @@ c write(iout,*) "constr_homology=",constr_homology c write(iout,*) i, j, k, "TEST K" enddo - grad_odl3=sum_sgodl/(sum_godl*dij) + if (homol_nset.gt.1)then + grad_odl3=waga_dist1(iset)*sum_sgodl/(sum_godl*dij) + else + grad_odl3=waga_dist*sum_sgodl/(sum_godl*dij) + endif +c grad_odl3=sum_sgodl/(sum_godl*dij) c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE2" @@ -6057,41 +6098,67 @@ ccc & ghpbc(jik,i+1), ghpbc(jik,j+1) ghpbc(jik,j)=ghpbc(jik,j)-ggodl ccc write(iout,746) "GRAD_ODL_2", i, j, jik, ggodl, ccc & ghpbc(jik,i+1), ghpbc(jik,j+1) - +c if (i.eq.25.and.j.eq.27) then +c write(iout,*) "jik",jik,"i",i,"j",j +c write(iout,*) "sum_sgodl",sum_sgodl,"sgodl",sgodl +c write(iout,*) "grad_odl3",grad_odl3 +c write(iout,*) "c(",jik,i,")",c(jik,i),"c(",jik,j,")",c(jik,j) +c write(iout,*) "ggodl",ggodl +c write(iout,*) "ghpbc(",jik,i,")", +c & ghpbc(jik,i),"ghpbc(",jik,j,")", +c & ghpbc(jik,j) +c endif enddo ccc write(iout,778)"TEST: odleg2=", odleg2, "DLOG(odleg2)=", ccc & dLOG(odleg2),"-odleg=", -odleg - enddo ! ii + enddo ! ii-loop for dist +#ifdef DEBUG + write(iout,*) "------- dist restrs end -------" +c if (waga_angle.eq.1.0d0 .or. waga_theta.eq.1.0d0 .or. +c & waga_d.eq.1.0d0) call sum_gradient +#endif c Pseudo-energy and gradient from dihedral-angle restraints from c homology templates c write (iout,*) "End of distance loop" c call flush(iout) kat=0.0d0 c write (iout,*) idihconstr_start_homo,idihconstr_end_homo +#ifdef DEBUG + write(iout,*) "------- dih restrs start -------" + do i=idihconstr_start_homo,idihconstr_end_homo + write (iout,*) "gloc_init(",i,icg,")",gloc(i,icg) + enddo +#endif 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) +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) 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) - kat3=-0.5d0*waga_angle(iset)*dih_diff(k)**2*sigma_dih(k,i) + kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument +c kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i) gdih(k)=dexp(kat3) kat2=kat2+gdih(k) c write(iout,*) "kat2=", kat2, "exp(kat3)=", exp(kat3) c write(*,*)"" enddo +c write (iout,*) "gdih",(gdih(k),k=1,constr_homology) ! exps +c write (iout,*) "i",i," betai",betai," kat2",kat2 ! sum of exps #ifdef DEBUG write (iout,*) "i",i," betai",betai," kat2",kat2 write (iout,*) "gdih",(gdih(k),k=1,constr_homology) #endif if (kat2.le.1.0d-14) cycle kat=kat-dLOG(kat2/constr_homology) +c write (iout,*) "kat",kat ! sum of -ln-s ccc write(iout,778)"TEST: kat2=", kat2, "DLOG(kat2)=", ccc & dLOG(kat2), "-kat=", -kat @@ -6101,30 +6168,305 @@ c Gradient c ---------------------------------------------------------------------- sum_gdih=kat2 - sum_sgdih=0.0 + sum_sgdih=0.0d0 do k=1,constr_homology - sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle(iset) + sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i) ! waga_angle rmvd +c sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle sum_sgdih=sum_sgdih+sgdih enddo - grad_dih3=sum_sgdih/sum_gdih +c grad_dih3=sum_sgdih/sum_gdih + if (homol_nset.gt.1)then + grad_dih3=waga_angle1(iset)*sum_sgdih/sum_gdih + else + grad_dih3=waga_angle*sum_sgdih/sum_gdih + endif 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 +c if (i.eq.25) then +c write(iout,*) "i",i,"icg",icg,"gloc(",i,icg,")",gloc(i,icg) +c endif ccc write(iout,747) "GRAD_KAT_2", i, nphi, icg, grad_dih3, ccc & gloc(nphi+i-3,icg) + enddo ! i-loop for dih +#ifdef DEBUG + write(iout,*) "------- dih restrs end -------" +#endif + +c Pseudo-energy and gradient for theta angle restraints from +c homology templates +c FP 01/15 - inserted from econstr_local_test.F, loop structure +c adapted + +c +c For constr_homology reference structures (FP) +c +c Uconst_back_tot=0.0d0 + Eval=0.0d0 + Erot=0.0d0 +c Econstr_back legacy + do i=1,nres +c do i=ithet_start,ithet_end + dutheta(i)=0.0d0 +c enddo +c do i=loc_start,loc_end + do j=1,3 + duscdiff(j,i)=0.0d0 + duscdiffx(j,i)=0.0d0 + enddo + enddo +c +c do iref=1,nref +c write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end +c write (iout,*) "waga_theta",waga_theta + if (waga_theta.gt.0.0d0) then +#ifdef DEBUG + write (iout,*) "usampl",usampl + write(iout,*) "------- theta restrs start -------" +c do i=ithet_start,ithet_end +c write (iout,*) "gloc_init(",nphi+i,icg,")",gloc(nphi+i,icg) +c enddo +#endif +c write (iout,*) "maxres",maxres,"nres",nres + + do i=ithet_start,ithet_end +c +c do i=1,nfrag_back +c ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset) +c +c Deviation of theta angles wrt constr_homology ref structures +c + utheta_i=0.0d0 ! argument of Gaussian for single k + gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures +c do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop +c over residues in a fragment +c write (iout,*) "theta(",i,")=",theta(i) + do k=1,constr_homology +c +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) +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? + gtheta(k)=dexp(utheta_i) ! + min_utheta_i? + gutheta_i=gutheta_i+dexp(utheta_i) ! Sum of Gaussians (pk) +c Gradient for single Gaussian restraint in subr Econstr_back +c dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1) +c + enddo +c write (iout,*) "gtheta",(gtheta(k),k=1,constr_homology) ! exps +c write (iout,*) "i",i," gutheta_i",gutheta_i ! sum of exps + +c +c Gradient for multiple Gaussian restraint + sum_gtheta=gutheta_i + sum_sgtheta=0.0d0 + do k=1,constr_homology +c New generalized expr for multiple Gaussian from Econstr_back + sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i) ! waga_theta rmvd +c +c sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form? + sum_sgtheta=sum_sgtheta+sgtheta ! cum variable + enddo +c grad_theta3=sum_sgtheta/sum_gtheta 1/*theta(i)? s. line below +c grad_theta3=sum_sgtheta/sum_gtheta +c +c Final value of gradient using same var as in Econstr_back + dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta +c dutheta(i)=sum_sgtheta/sum_gtheta +c +c Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight + Eval=Eval-dLOG(gutheta_i/constr_homology) +c write (iout,*) "utheta(",i,")=",utheta(i) ! -ln of sum of exps +c write (iout,*) "Uconst_back",Uconst_back ! sum of -ln-s +c Uconst_back=Uconst_back+utheta(i) + enddo ! (i-loop for theta) +#ifdef DEBUG + write(iout,*) "------- theta restrs end -------" +#endif + endif +c +c Deviation of local SC geometry +c +c Separation of two i-loops (instructed by AL - 11/3/2014) +c +c write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end +c write (iout,*) "waga_d",waga_d + +#ifdef DEBUG + write(iout,*) "------- SC restrs start -------" + write (iout,*) "Initial duscdiff,duscdiffx" + do i=loc_start,loc_end + write (iout,*) i,(duscdiff(jik,i),jik=1,3), + & (duscdiffx(jik,i),jik=1,3) enddo +#endif + do i=loc_start,loc_end + usc_diff_i=0.0d0 ! argument of Gaussian for single k + guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures +c do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy +c write(iout,*) "xxtab, yytab, zztab" +c write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i) + do k=1,constr_homology +c + dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str? +c Original sign inverted for calc of gradients (s. Econstr_back) + 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 +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? +c uscdiffk(k)=usc_diff(i) + guscdiff2(k)=dexp(usc_diff_i) ! without min_scdiff + guscdiff(i)=guscdiff(i)+dexp(usc_diff_i) !Sum of Gaussians (pk) +c write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j), +c & xxref(j),yyref(j),zzref(j) + enddo +c +c Gradient +c +c Generalized expression for multiple Gaussian acc to that for a single +c Gaussian in Econstr_back as instructed by AL (FP - 03/11/2014) +c +c Original implementation +c sum_guscdiff=guscdiff(i) +c +c sum_sguscdiff=0.0d0 +c do k=1,constr_homology +c sguscdiff=-guscdiff2(k)*dscdiff(k)*sigma_d(k,i)*waga_d !waga_d? +c sguscdiff=-guscdiff3(k)*dscdiff(k)*sigma_d(k,i)*waga_d ! w min_uscdiff +c sum_sguscdiff=sum_sguscdiff+sguscdiff +c enddo +c +c Implementation of new expressions for gradient (Jan. 2015) +c +c grad_uscdiff=sum_sguscdiff/(sum_guscdiff*dtab) !? + do k=1,constr_homology +c +c New calculation of dxx, dyy, and dzz corrected by AL (07/11), was missing and wrong +c before. Now the drivatives should be correct +c + dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str? +c Original sign inverted for calc of gradients (s. Econstr_back) + dyy=-yytpl(k,i)+yytab(i) ! ibid y + dzz=-zztpl(k,i)+zztab(i) ! ibid z +c +c New implementation +c + sum_guscdiff=guscdiff2(k)*!(dsqrt(dxx*dxx+dyy*dyy+dzz*dzz))* -> wrong! + & sigma_d(k,i) ! for the grad wrt r' +c sum_sguscdiff=sum_sguscdiff+sum_guscdiff +c +c +c New implementation + sum_guscdiff = waga_d*sum_guscdiff + do jik=1,3 + duscdiff(jik,i-1)=duscdiff(jik,i-1)+ + & sum_guscdiff*(dXX_C1tab(jik,i)*dxx+ + & dYY_C1tab(jik,i)*dyy+dZZ_C1tab(jik,i)*dzz)/guscdiff(i) + duscdiff(jik,i)=duscdiff(jik,i)+ + & sum_guscdiff*(dXX_Ctab(jik,i)*dxx+ + & dYY_Ctab(jik,i)*dyy+dZZ_Ctab(jik,i)*dzz)/guscdiff(i) + duscdiffx(jik,i)=duscdiffx(jik,i)+ + & sum_guscdiff*(dXX_XYZtab(jik,i)*dxx+ + & dYY_XYZtab(jik,i)*dyy+dZZ_XYZtab(jik,i)*dzz)/guscdiff(i) +c +#ifdef DEBUG + write(iout,*) "jik",jik,"i",i + write(iout,*) "dxx, dyy, dzz" + write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz + write(iout,*) "guscdiff2(",k,")",guscdiff2(k) +c write(iout,*) "sum_sguscdiff",sum_sguscdiff +cc write(iout,*) "dXX_Ctab(",jik,i,")",dXX_Ctab(jik,i) +c write(iout,*) "dYY_Ctab(",jik,i,")",dYY_Ctab(jik,i) +c write(iout,*) "dZZ_Ctab(",jik,i,")",dZZ_Ctab(jik,i) +c write(iout,*) "dXX_C1tab(",jik,i,")",dXX_C1tab(jik,i) +c write(iout,*) "dYY_C1tab(",jik,i,")",dYY_C1tab(jik,i) +c write(iout,*) "dZZ_C1tab(",jik,i,")",dZZ_C1tab(jik,i) +c write(iout,*) "dXX_XYZtab(",jik,i,")",dXX_XYZtab(jik,i) +c write(iout,*) "dYY_XYZtab(",jik,i,")",dYY_XYZtab(jik,i) +c write(iout,*) "dZZ_XYZtab(",jik,i,")",dZZ_XYZtab(jik,i) +c write(iout,*) "duscdiff(",jik,i-1,")",duscdiff(jik,i-1) +c write(iout,*) "duscdiff(",jik,i,")",duscdiff(jik,i) +c write(iout,*) "duscdiffx(",jik,i,")",duscdiffx(jik,i) +c endif +#endif + enddo + enddo +c +c uscdiff(i)=-dLOG(guscdiff(i)/(ii-1)) ! Weighting by (ii-1) required? +c usc_diff(i)=-dLOG(guscdiff(i)/constr_homology) ! + min_uscdiff ? +c +c write (iout,*) i," uscdiff",uscdiff(i) +c +c Put together deviations from local geometry +c Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+ +c & wfrag_back(3,i,iset)*uscdiff(i) + Erot=Erot-dLOG(guscdiff(i)/constr_homology) +c write (iout,*) "usc_diff(",i,")=",usc_diff(i) ! -ln of sum of exps +c write (iout,*) "Uconst_back",Uconst_back ! cum sum of -ln-s +c Uconst_back=Uconst_back+usc_diff(i) +c +c Gradient of multiple Gaussian restraint (FP - 04/11/2014 - right?) +c +c New implment: multiplied by sum_sguscdiff +c + + enddo ! (i-loop for dscdiff) + +c endif + +#ifdef DEBUG + write(iout,*) "------- SC restrs end -------" + write (iout,*) "------ After SC loop in e_modeller ------" + do i=loc_start,loc_end + write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3) + write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3) + enddo + if (waga_theta.eq.1.0d0) then + write (iout,*) "in e_modeller after SC restr end: dutheta" + do i=ithet_start,ithet_end + write (iout,*) i,dutheta(i) + enddo + endif + if (waga_d.eq.1.0d0) then + write (iout,*) "e_modeller after SC loop: duscdiff/x" + do i=1,nres + write (iout,*) i,(duscdiff(j,i),j=1,3) + write (iout,*) i,(duscdiffx(j,i),j=1,3) + enddo + endif +#endif c Total energy from homology restraints #ifdef DEBUG write (iout,*) "odleg",odleg," kat",kat #endif - ehomology_constr=odleg+kat +c +c Addition of energy of theta angle and SC local geom over constr_homologs ref strs +c +c ehomology_constr=odleg+kat + if (homol_nset.gt.1)then + ehomology_constr=waga_dist1(iset)*odleg+waga_angle1(iset)*kat+waga_theta*Eval + & +waga_d*Erot + else + ehomology_constr=waga_dist*odleg+waga_angle*kat+waga_theta*Eval + & +waga_d*Erot + endif +c write (iout,*) "odleg",odleg," kat",kat," Uconst_back",Uconst_back +c write (iout,*) "ehomology_constr",ehomology_constr +c ehomology_constr=odleg+kat+Uconst_back return - +c +c FP 01/15 end +c 748 format(a8,f12.3,a6,f12.3,a7,f12.3) 747 format(a12,i4,i4,i4,f8.3,f8.3) 746 format(a12,i4,i4,i4,f8.3,f8.3,f8.3) @@ -6231,6 +6573,7 @@ c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor esccor=0.0D0 do i=itau_start,itau_end esccor_ii=0.0D0 + if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle isccori=isccortyp(itype(i-2)) isccori1=isccortyp(itype(i-1)) phii=phi(i)