implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
include 'COMMON.IOUNITS'
include 'COMMON.GEO'
include 'COMMON.VAR'
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
include 'COMMON.CONTROL'
include 'COMMON.CHAIN'
include 'COMMON.IOUNITS'
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
#ifdef MPI
include 'mpif.h'
#endif
character*500 controlcard
integer ki, i, j, k, l
logical lprn /.true./
+ logical unres_pdb
c
c FP - Nov. 2014 Temporary specifications for new vars
c
call reada(controlcard,'DIST_CUT',dist_cut,5.0d0) ! for diff ways of calc sigma
call readi(controlcard,"HOMOL_NSET",homol_nset,1)
+ call readi(controlcard,"IHSET",ihset,1)
if (homol_nset.gt.1)then
call card_concat(controlcard,.true.)
read(controlcard,*) (waga_homology(i),i=1,homol_nset)
read (ientin,*,end=1401) rescore_tmp
c rescore(k,irec)=rescore_tmp+1.0d0 ! to avoid 0 values
rescore(k,irec)=0.5d0*(rescore_tmp+0.5d0) ! alt transf to reduce scores
-c write(iout,*) "rescore(",k,irec,") =",rescore(k,irec)
+c write(iout,*) "rescore(",k,irec,") =",rescore(k,irec)
1301 continue
enddo
1401 continue
c write (iout,*) "distal = ",distal
c write (iout,*) "odl(",k,ii,") =",odl(k,ii)
c write(iout,*) "rescore(",k,i,") =",rescore(k,i),
-c & "rescore(",k,j,") =",rescore(k,j)
+c & "rescore(",k,j,") =",rescore(k,j)
c
c Calculation of sigma from res sim
c
if (odl(k,ii).le.dist_cut) then
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)
+c write (iout,*) "c sigma_odl",k,ii,sigma_odl(k,ii)
else
- sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error
+#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)
+c write (iout,*) "d sigma_odl",k,ii,sigma_odl(k,ii),
+c & odl(k,ii),dist_cut
+#endif
c Following expr replaced by a positive exp argument
c sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*
c & dexp(-0.5d0*(odl(k,ii)/dist_cut)**2)
& 1.0d0/dsqrt(sigma_d(ki,i)),ki=1,constr_homology)
enddo
endif
+ call flush_(iout)
c -----------------------------------------------------------------
return
end