if (itype(1).eq.ntyp1) nnt=2
if (itype(nres).eq.ntyp1) nct=nct-1
write(iout,*) 'NNT=',NNT,' NCT=',NCT
+ write (iout,*) "calling read_saxs_consrtr",nsaxs
+ if (nsaxs.gt.0) call read_saxs_constr
+
if (constr_homology.gt.0) then
c write (iout,*) "About to call read_constr_homology"
c call flush(iout)
return
10 return1
end
+c-------------------------------------------------------------------------------
+ subroutine read_saxs_constr
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.CONTROL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.SBRIDGE'
+ double precision cm(3)
+c read(inp,*) nsaxs
+ write (iout,*) "Calling read_saxs nsaxs",nsaxs
+ call flush(iout)
+ if (saxs_mode.eq.0) then
+c SAXS distance distribution
+ do i=1,nsaxs
+ read(inp,*) distsaxs(i),Psaxs(i)
+ enddo
+ Cnorm = 0.0d0
+ do i=1,nsaxs
+ Cnorm = Cnorm + Psaxs(i)
+ enddo
+ write (iout,*) "Cnorm",Cnorm
+ do i=1,nsaxs
+ Psaxs(i)=Psaxs(i)/Cnorm
+ enddo
+ write (iout,*) "Normalized distance distribution from SAXS"
+ do i=1,nsaxs
+ write (iout,'(f8.2,e15.5)') distsaxs(i),Psaxs(i)
+ enddo
+ Wsaxs0=0.0d0
+ do i=1,nsaxs
+ Wsaxs0=Wsaxs0-Psaxs(i)*dlog(Psaxs(i))
+ enddo
+ write (iout,*) "Wsaxs0",Wsaxs0
+ else
+c SAXS "spheres".
+ do i=1,nsaxs
+ read (inp,'(30x,3f8.3)') (Csaxs(j,i),j=1,3)
+ enddo
+ do j=1,3
+ cm(j)=0.0d0
+ enddo
+ do i=1,nsaxs
+ do j=1,3
+ cm(j)=cm(j)+Csaxs(j,i)
+ enddo
+ enddo
+ do j=1,3
+ cm(j)=cm(j)/nsaxs
+ enddo
+ do i=1,nsaxs
+ do j=1,3
+ Csaxs(j,i)=Csaxs(j,i)-cm(j)
+ enddo
+ enddo
+ write (iout,*) "SAXS sphere coordinates"
+ do i=1,nsaxs
+ write (iout,'(i5,3f10.5)') i,(Csaxs(j,i),j=1,3)
+ enddo
+ endif
+ return
+ end
c====-------------------------------------------------------------------
subroutine read_constr_homology
logical lprn /.true./
integer ilen
external ilen
- logical unres_pdb
+ logical unres_pdb,liiflag
c
c FP - Nov. 2014 Temporary specifications for new vars
c
tpl_k_rescore="template"//kic2//".sco"
unres_pdb=.false.
- call readpdb
+ call readpdb_template(k)
cref do i=1,2*nres
cref do j=1,3
cref crefjlee(j,i)=c(j,i)
c
if (waga_dist.ne.0.0d0) then
ii=0
+ liiflag=.true.
do i=nnt,nct-2
do j=i+2,nct
ii=ii+1
- if (ii_in_use(ii).eq.0) then
- do ki=ii,lim_odl-1
- ires_homo(ki)=ires_homo(ki+1)
- jres_homo(ki)=jres_homo(ki+1)
- ii_in_use(ki)=ii_in_use(ki+1)
+ if (ii_in_use(ii).eq.0.and.liiflag) then
+ liiflag=.false.
+ iistart=ii
+ endif
+ if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+ & .not.liiflag.and.ii.eq.lim_odl) then
+ if (ii.eq.lim_odl) then
+ iishift=ii-iistart+1
+ else
+ iishift=ii-iistart
+ endif
+ liiflag=.true.
+ do ki=iistart,lim_odl-iishift
+ ires_homo(ki)=ires_homo(ki+iishift)
+ jres_homo(ki)=jres_homo(ki+iishift)
+ ii_in_use(ki)=ii_in_use(ki+iishift)
do k=1,constr_homology
- odl(k,ki)=odl(k,ki+1)
- sigma_odl(k,ki)=sigma_odl(k,ki+1)
- l_homo(k,ki)=l_homo(k,ki+1)
+ odl(k,ki)=odl(k,ki+iishift)
+ sigma_odl(k,ki)=sigma_odl(k,ki+iishift)
+ l_homo(k,ki)=l_homo(k,ki+iishift)
enddo
enddo
- ii=ii-1
- lim_odl=lim_odl-1
+ ii=ii-iishift
+ lim_odl=lim_odl-iishift
endif
enddo
enddo