X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=509361d932f91dd7d9ffa98c8493db3dca9b0429;hb=aa4540154949fdfc9ab63442eb6fea09d6c589ad;hp=8a687085973bdab2b518447168e7cbd0e349511b;hpb=640bb912c3b2b3ca0742fa4d15735e0eea2e7744;p=unres.git diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 8a68708..509361d 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -2508,33 +2508,36 @@ c------------------------------------------------------------------------------- include 'COMMON.IOUNITS' include 'COMMON.MD' include 'COMMON.CONTROL' + integer iset1 read(inp,*) nset,nfrag,npair,nfrag_back if(me.eq.king.or..not.out1file) & write(iout,*) "nset",nset," nfrag",nfrag," npair",npair, & " nfrag_back",nfrag_back - do iset=1,nset - read(inp,*) mset(iset) + do iset1=1,nset + read(inp,*) mset(iset1) do i=1,nfrag - read(inp,*) wfrag(i,iset),ifrag(1,i,iset),ifrag(2,i,iset), - & qinfrag(i,iset) + read(inp,*) wfrag(i,iset1),ifrag(1,i,iset1),ifrag(2,i,iset1), + & qinfrag(i,iset1) if(me.eq.king.or..not.out1file) - & write(iout,*) "R ",i,wfrag(i,iset),ifrag(1,i,iset), - & ifrag(2,i,iset), qinfrag(i,iset) + & write(iout,*) "R ",i,wfrag(i,iset1),ifrag(1,i,iset1), + & ifrag(2,i,iset1), qinfrag(i,iset1) enddo do i=1,npair - read(inp,*) wpair(i,iset),ipair(1,i,iset),ipair(2,i,iset), - & qinpair(i,iset) + read(inp,*) wpair(i,iset1),ipair(1,i,iset1),ipair(2,i,iset1), + & qinpair(i,iset1) if(me.eq.king.or..not.out1file) - & write(iout,*) "R ",i,wpair(i,iset),ipair(1,i,iset), - & ipair(2,i,iset), qinpair(i,iset) + & write(iout,*) "R ",i,wpair(i,iset1),ipair(1,i,iset1), + & ipair(2,i,iset1), qinpair(i,iset1) enddo do i=1,nfrag_back - read(inp,*) wfrag_back(1,i,iset),wfrag_back(2,i,iset), - & wfrag_back(3,i,iset), - & ifrag_back(1,i,iset),ifrag_back(2,i,iset) + read(inp,*) wfrag_back(1,i,iset1),wfrag_back(2,i,iset1), + & wfrag_back(3,i,iset1), + & ifrag_back(1,i,iset1),ifrag_back(2,i,iset1) if(me.eq.king.or..not.out1file) - & write(iout,*) "A",i,wfrag_back(1,i,iset),wfrag_back(2,i,iset), - & wfrag_back(3,i,iset),ifrag_back(1,i,iset),ifrag_back(2,i,iset) + & write(iout,*) "A",i,wfrag_back(1,i,iset1), + & wfrag_back(2,i,iset1), + & wfrag_back(3,i,iset1),ifrag_back(1,i,iset1), + & ifrag_back(2,i,iset1) enddo enddo return @@ -2740,22 +2743,21 @@ c Alternative: reading from input call readi(controlcard,"HOMOL_NSET",homol_nset,1) if (homol_nset.gt.1)then call card_concat(controlcard) - read(controlcard,*) (waga_dist1(i),i=1,homol_nset) - call card_concat(controlcard) - read(controlcard,*) (waga_angle1(i),i=1,homol_nset) - write(iout,*) "iset distance_weight angle_weight" - do i=1,homol_nset - write(iout,*) i,waga_dist1(i),waga_angle1(i) - enddo + read(controlcard,*) (waga_homology(i),i=1,homol_nset) + if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then + write(iout,*) "iset homology_weight " + do i=1,homol_nset + write(iout,*) i,waga_homology(i) + enddo + endif iset=mod(kolor,homol_nset)+1 else iset=1 -c call reada(controlcard,"HOMOL_DIST",waga_dist(1),1.0d0) -c call reada(controlcard,"HOMOL_ANGLE",waga_angle(1),1.0d0) + waga_homology(1)=1.0 endif - write (iout,*) "nnt",nnt," nct",nct - call flush(iout) +cd write (iout,*) "nnt",nnt," nct",nct +cd call flush(iout) lim_odl=0 @@ -2842,7 +2844,7 @@ c & sigma_odl_temp(i+nnt-1,j+nnt-1,k) c enddo c 1401 continue c close (ientin) - if (waga_dist.gt.0.0d0) then + if (waga_dist.ne.0.0d0) then ii=0 do i = nnt,nct-2 ! right? without parallel. do j=i+2,nct ! right? @@ -2882,8 +2884,13 @@ c sigma_odl(k,ii)=rescore(k,i)+rescore(k,j) ! other exprs possible c sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j) else +#ifdef OLDSIGMA sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error & dexp(0.5d0*(odl(k,ii)/dist_cut)**2) +#else + sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error + & dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0) +#endif c Following expr replaced by a positive exp argument c sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* @@ -3007,40 +3014,41 @@ c read (ientin,*) sigma_d(k,i) ! 1st variant endif close(ientin) enddo - if (waga_dist.gt.0.0d0) lim_odl=ii + if (waga_dist.ne.0.0d0) lim_odl=ii if (constr_homology.gt.0) call homology_partition if (constr_homology.gt.0) call init_int_table - write (iout,*) "homology_partition: lim_theta= ",lim_theta, - & "lim_xx=",lim_xx +cd write (iout,*) "homology_partition: lim_theta= ",lim_theta, +cd & "lim_xx=",lim_xx c write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end c write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end c c Print restraints c if (.not.lprn) return - write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d - write (iout,*) "Distance restraints from templates" - do ii=1,lim_odl +cd write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d + if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then + write (iout,*) "Distance restraints from templates" + do ii=1,lim_odl write(iout,'(3i5,10(2f16.2,4x))') ii,ires_homo(ii),jres_homo(ii), & (odl(ki,ii),1.0d0/dsqrt(sigma_odl(ki,ii)),ki=1,constr_homology) - enddo - write (iout,*) "Dihedral angle restraints from templates" - do i=nnt+3,lim_dih + enddo + write (iout,*) "Dihedral angle restraints from templates" + do i=nnt+3,lim_dih write (iout,'(i5,10(2f8.2,4x))') i,(rad2deg*dih(ki,i), & rad2deg/dsqrt(sigma_dih(ki,i)),ki=1,constr_homology) - enddo - write (iout,*) "Virtual-bond angle restraints from templates" - do i=nnt+2,lim_theta + enddo + write (iout,*) "Virtual-bond angle restraints from templates" + do i=nnt+2,lim_theta write (iout,'(i5,10(2f8.2,4x))') i,(rad2deg*thetatpl(ki,i), & rad2deg/dsqrt(sigma_theta(ki,i)),ki=1,constr_homology) - enddo - write (iout,*) "SC restraints from templates" - do i=nnt,lim_xx + enddo + write (iout,*) "SC restraints from templates" + do i=nnt,lim_xx write(iout,'(i5,10(4f8.2,4x))') i, & (xxtpl(ki,i),yytpl(ki,i),zztpl(ki,i), & 1.0d0/dsqrt(sigma_d(ki,i)),ki=1,constr_homology) - enddo - + enddo + endif c ----------------------------------------------------------------- return end