write (iout,*) "with_homology_constr ",with_dihed_constr,
& " CONSTR_HOMOLOGY",constr_homology
+#ifdef AIX
+ call flush_(iout)
+#else
call flush(iout)
+#endif
if (min_var) iopt=1
return
end
bad(i,2)=scalscp*bad(i,2)
enddo
+#ifdef AIX
+ call flush_(iout)
+#else
call flush(iout)
+#endif
print *,'indpdb=',indpdb,' pdbref=',pdbref
C Read sequence if not taken from the pdb file.
if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and.
& wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
+#ifdef DEBUG
write (iout,*) "Calling init_dfa_vars"
- call flush(iout)
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
+#endif
call init_dfa_vars
+#ifdef DEBUG
write (iout,*) 'init_dfa_vars finished!'
- call flush(iout)
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
+#endif
call read_dfa_info
+#ifdef DEBUG
write (iout,*) 'read_dfa_info finished!'
- call flush(iout)
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
+#endif
endif
if (constr_homology.gt.0) then
do i=1,npair_
write (iout,*) i,ipair_(1,i),ipair_(2,i),wpair_(i)
enddo
+#ifdef AIX
+ call flush_(iout)
+#else
call flush(iout)
+#endif
if (.not.refstr .and. nfrag_.gt.0) then
write (iout,*)
& "ERROR: no reference structure to compute distance restraints"
& " but distance restraints between pairs requested"
stop
endif
+#ifdef AIX
+ call flush_(iout)
+#else
call flush(iout)
+#endif
do i=1,nfrag_
if (ifrag_(1,i).lt.nstart_sup) ifrag_(1,i)=nstart_sup
if (ifrag_(2,i).gt.nstart_sup+nsup-1)
& ifrag_(2,i)=nstart_sup+nsup-1
c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
- call flush(iout)
+c call flush(iout)
if (wfrag_(i).gt.0.0d0) then
do j=ifrag_(1,i),ifrag_(2,i)-1
do k=j+1,ifrag_(2,i)
write (iout,'(a,3i5,2f8.2,i2,f10.1)') "+dist.constr ",
& i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i)
enddo
+#ifdef AIX
+ call flush_(iout)
+#else
call flush(iout)
+#endif
return
end
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
c
c
c Alternative: reading from input
+#ifdef DEBUG
write (iout,*) "BEGIN READ HOMOLOGY INFO"
+#ifdef AIX
+ call flush_(iout)
+#else
call flush(iout)
+#endif
+#endif
call card_concat(controlcard)
call reada(controlcard,"HOMOL_DIST",waga_dist,1.0d0)
call reada(controlcard,"HOMOL_ANGLE",waga_angle,1.0d0)
call readi(controlcard,"HOMOL_NSET",homol_nset,1)
if (homol_nset.gt.1)then
+ call readi(controlcard,"ISET",iset,homol_nset)
call card_concat(controlcard)
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 "
-#ifdef DEBUG
- homol_nset=1
- call reada(controlcard,"WAGA_HOMOLOGY",waga_homology(1),1.0d0)
-#endif
- endif
- iset=mod(kolor,homol_nset)+1
else
- iset=1
- waga_homology(1)=1.0
+ iset=1
+ waga_homology(1)=1.0
endif
c
- write(iout,*) "read_constr_homology"
+#ifdef DEBUG
+ write(iout,*) "read_constr_homology iset",iset
write(iout,*) "waga_homology(",iset,")",waga_homology(iset)
+#ifdef AIX
+ call flush_(iout)
+#else
call flush(iout)
-
-
+#endif
+#endif
cd write (iout,*) "nnt",nnt," nct",nct
cd call flush(iout)
write (iout,*) "waga_theta",waga_theta
write (iout,*) "waga_d",waga_d
write (iout,*) "dist_cut",dist_cut
- call flush(iout)
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
c
c Distance restraints
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
- 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)
+#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)