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
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
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?
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))*
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
projects / unres.git / blobdiff