out_template_coord = index(controlcard,"OUT_TEMPLATE_COORD").gt.0
out_template_restr = index(controlcard,"OUT_TEMPLATE_RESTR").gt.0
call readi(controlcard,'SYM',symetr,1)
+ call readi(controlcard,'PERMUT',npermut,1)
call reada(controlcard,'TIMLIM',timlim,2800.0D0) ! default 16 hours
unres_pdb = index(controlcard,'UNRES_PDB') .gt. 0
call reada(controlcard,'SAFETY',safety,30.0D0) ! default 30 minutes
c endif
call readi(controlcard,'NZ_START',nz_start,0)
call readi(controlcard,'NZ_END',nz_end,0)
+ call readi(controlcard,'NRAN_START',nran_start,0)
+ write (iout,*) "nran_start",nran_start
c call readi(controlcard,'IZ_SC',iz_sc,0)
timlim=60.0D0*timlim
safety = 60.0d0*safety
call readi(controlcard,"NSTEP",n_timestep,1000000)
call readi(controlcard,"NTWE",ntwe,100)
call readi(controlcard,"NTWX",ntwx,1000)
+ call readi(controlcard,"REST_FREQ",irest_freq,1000)
call reada(controlcard,"DT",d_time,1.0d-1)
call reada(controlcard,"DVMAX",dvmax,2.0d1)
call reada(controlcard,"DAMAX",damax,1.0d1)
& " A"
write(iout,'(a60,i5)')"Frequency of updating interaction list",
& imatupdate
+ write(iout,'(a60,i5)')"Restart writing frequency",irest_freq
if (RESPA) then
write (iout,'(2a,i4,a)')
& "A-MTS algorithm used; initial time step for fast-varying",
integer ilen
external ilen
integer iperm,tperm
- integer i,j,ii,k,l,itrial,itmp,i1,i2,it1,it2,nres_temp,itemp
+ integer i,j,ii,k,l,itrial,itmp,i1,i2,it1,it2,nres_temp
double precision sumv
C
C Read PDB structure if applicable
& chain_border(2,i),chain_border1(1,i),chain_border1(2,i)
enddo
call chain_symmetry(nchain,nres,itype,chain_border,
- & chain_length,npermchain,tabpermchain)
+ & chain_length,npermchain,tabpermchain,nchain_group,nequiv,
+ & iequiv,mapchain)
c do i=1,nres
c write(iout,*) i,(tperm(ireschain(i),ii,tabpermchain),
c & ii=1,npermchain)
c enddo
+#ifdef DEBUG
write(iout,*) "residue permutations"
do i=1,nres
write(iout,*) i,(iperm(i,ii),ii=1,npermchain)
enddo
call flush(iout)
+#endif
if (itype(1).eq.ntyp1) nnt=2
if (itype(nres).eq.ntyp1) nct=nct-1
write (iout,*) "nnt",nnt," nct",nct
call reada(weightcard,"WDIHC",wdihc,0.591D0)
write (iout,*) "Weight of dihedral angle restraints",wdihc
read(inp,'(9x,3f7.3)')
+c & (secprob(1,i),secprob(2,i),secprob(3,i),i=nnt,nct)
& (secprob(1,i),secprob(2,i),secprob(3,i),i=nnt,nct)
write (iout,*) "The secprob array"
do i=nnt,nct
write (iout,'(i5,3f8.3)') i,(secprob(j,i),j=1,3)
enddo
ndih_constr=0
+ iconstr_dih=0
do i=nnt+3,nct
if (itype(i-3).ne.ntyp1 .and. itype(i-2).ne.ntyp1
& .and. itype(i-1).ne.ntyp1 .and. itype(i).ne.ntyp1) then
ndih_constr=ndih_constr+1
idih_constr(ndih_constr)=i
+ iconstr_dih(i)=ndih_constr
sumv=0.0d0
do j=1,3
vpsipred(j,ndih_constr)=secprob(j,i-1)*secprob(j,i-2)
sumv=sumv+vpsipred(j,ndih_constr)
enddo
- do j=1,3
- vpsipred(j,ndih_constr)=vpsipred(j,ndih_constr)/sumv
- enddo
+ if (sumv.gt.0.0d0) then
+ do j=1,3
+ vpsipred(j,ndih_constr)=vpsipred(j,ndih_constr)/sumv
+ enddo
+ else
+ vpsipred(1,ndih_constr)=1.0d0
+ vpsipred(2,ndih_constr)=0.0d0
+ vpsipred(3,ndih_constr)=0.0d0
+ endif
phibound(1,ndih_constr)=phihel*deg2rad
phibound(2,ndih_constr)=phibet*deg2rad
sdihed(1,ndih_constr)=sigmahel*deg2rad
endif
write (iout,*) "calling read_saxs_consrtr",nsaxs
if (nsaxs.gt.0) call read_saxs_constr
-
+c write (iout,*) "After read_saxs_constr"
+c call flush(iout)
if (constr_homology.gt.0) then
+c write (iout,*) "Calling read_constr_homology"
+c call flush(iout)
call read_constr_homology
if (indpdb.gt.0 .or. pdbref) then
do i=1,2*nres
335 continue
unres_pdb=.false.
nres_temp=nres
- call readpdb
+c call readpdb
+ call readpdb_template(nmodel_start+1)
close(ipdbin)
if (nres.ge.nres_temp) then
nmodel_start=nmodel_start+1
enddo
enddo
else
-c itemp=nres
-c nres=nres_temp
-c call gen_rand_conf(itemp,*115)
-c nmodel_start=nmodel_start+1
-c do i=1,2*nres
-c do j=1,3
-c chomo(j,i,nmodel_start)=c(j,i)
-c enddo
-c enddo
-c goto 116
- 115 if (me.eq.king .or. .not. out1file)
- & write (iout,'(a,2i5,1x,a)')
+ if (me.eq.king .or. .not. out1file)
+ & write (iout,'(a,2i7,1x,a)')
& "Different number of residues",nres_temp,nres,
& " model skipped."
endif
- 116 continue
nres=nres_temp
enddo
332 continue
#else
if (me.eq.king .or. .not.out1file)
& open(iout,file=outname,status='unknown')
+#define DEBUG
#ifdef DEBUG
if (fg_rank.gt.0) then
write (liczba,'(i3.3)') myrank/nfgtasks
& status='unknown')
endif
#endif
+#undef DEBUG
if(me.eq.king) then
open(igeom,file=intname,status='unknown',access='append')
open(ipdb,file=pdbname,status='unknown')
endif
#ifdef MPI
if (.not.out1file .or. me.eq.king)
- & write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.restr ",
+ & write (iout,'(a,3i6,f8.2,1pe12.2)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
#else
- write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.restr ",
+ write (iout,'(a,3i6,f8.2,1pe12.2)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
#endif
enddo
endif
#ifdef MPI
if (.not.out1file .or. me.eq.king)
- & write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.restr ",
+ & write (iout,'(a,3i6,f8.2,1pe12.2)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
#else
- write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.restr ",
+ write (iout,'(a,3i6,f8.2,1pe12.2)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
#endif
enddo
ipeak(2,npeak)=i
#ifdef MPI
if (.not.out1file .or. me.eq.king)
- & write (iout,'(a,5i5,2f8.2,2f10.5,i5)') "+dist.restr ",
+ & write (iout,'(a,5i6,2f8.2,2f10.5,i5)') "+dist.restr ",
& nhpb_peak,ihpb_peak(nhpb_peak),jhpb_peak(nhpb_peak),
& ibecarb_peak(nhpb_peak),npeak,dhpb_peak(nhpb_peak),
& dhpb1_peak(nhpb_peak),forcon_peak(nhpb_peak),
& fordepth_peak(nhpb_peak),irestr_type_peak(nhpb_peak)
#else
- write (iout,'(a,5i5,2f8.2,2f10.5,i5)') "+dist.restr ",
+ write (iout,'(a,5i6,2f8.2,2f10.5,i5)') "+dist.restr ",
& nhpb_peak,ihpb_peak(nhpb_peak),jhpb_peak(nhpb_peak),
& ibecarb_peak(nhpb_peak),npeak,dhpb_peak(nhpb_peak),
& dhpb1_peak(nhpb_peak),forcon_peak(nhpb_peak),
irestr_type(nhpb)=11
#ifdef MPI
if (.not.out1file .or. me.eq.king)
- & write (iout,'(a,4i5,2f8.2,2f10.5,i5)') "+dist.restr ",
+ & write (iout,'(a,4i6,2f8.2,2f10.5,i5)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
& dhpb1(nhpb),forcon(nhpb),fordepth(nhpb),irestr_type(nhpb)
#else
- write (iout,'(a,4i5,2f8.2,2f10.5,i5)') "+dist.restr ",
+ write (iout,'(a,4i6,2f8.2,2f10.5,i5)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
& dhpb1(nhpb),forcon(nhpb),fordepth(nhpb),irestr_type(nhpb)
#endif
endif
#ifdef MPI
if (.not.out1file .or. me.eq.king)
- & write (iout,'(a,4i5,2f8.2,3f10.5,i5)') "+dist.restr ",
+ & write (iout,'(a,4i6,2f8.2,3f10.5,i5)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
& dhpb1(nhpb),forcon(nhpb),fordepth(nhpb),xlscore(nhpb),
& irestr_type(nhpb)
#else
- write (iout,'(a,4i5,2f8.2,3f10.5,i5)') "+dist.restr ",
+ write (iout,'(a,4i6,2f8.2,3f10.5,i5)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
& dhpb1(nhpb),forcon(nhpb),fordepth(nhpb),xlscore(nhpb),
& irestr_type(nhpb)
endif
#ifdef MPI
if (.not.out1file .or. me.eq.king)
- & write (iout,'(a,4i5,f8.2,f10.1)') "+dist.restr ",
+ & write (iout,'(a,4i6,f8.2,f10.1)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(i),dhpb(nhpb),forcon(nhpb)
#else
- write (iout,'(a,4i5,f8.2,f10.1)') "+dist.restr ",
+ write (iout,'(a,4i6,f8.2,f10.1)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(i),dhpb(nhpb),forcon(nhpb)
#endif
endif
dhpb(nhpb)=dist(i+nres*ii,j+nres*jj)
#ifdef MPI
if (.not.out1file .or. me.eq.king) then
- write (iout,'(a,4i5,2f8.2,3f10.5,i5)') "+dist.restr ",
+ write (iout,'(a,4i6,2f8.2,3f10.5,i5)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
& dhpb1(nhpb),forcon(nhpb),fordepth(nhpb),xlscore(nhpb),
& irestr_type(nhpb)
endif
#else
- write (iout,'(a,4i5,2f8.2,3f10.5,i5)') "+dist.restr ",
+ write (iout,'(a,4i6,2f8.2,3f10.5,i5)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
& dhpb1(nhpb),forcon(nhpb),fordepth(nhpb),xlscore(nhpb),
& irestr_type(nhpb)
character*2 kic2
character*24 model_ki_dist, model_ki_angle
character*500 controlcard
- integer ki,i,ii,j,k,l,ii_in_use(maxdim),i_tmp,idomain_tmp,irec,
- & ik,iistart,nres_temp
+ integer ki,i,ii,j,k,l,ii_in_use(maxdim_cont),i_tmp,idomain_tmp,
+ & irec,ik,iistart,nres_temp
integer ilen
external ilen
logical liiflag,lfirst
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 "
+c write(iout,*) "iset homology_weight "
do i=1,homol_nset
write(iout,*) i,waga_homology(i)
enddo
cd write (iout,*) "nnt",nnt," nct",nct
cd call flush(iout)
+ if (read_homol_frag) then
+ call read_klapaucjusz
+ else
lim_odl=0
lim_dih=0
c
c write(iout,*) 'nnt=',nnt,'nct=',nct
c
- do i = nnt,nct
- do k=1,constr_homology
- idomain(k,i)=0
- enddo
- enddo
-
- ii=0
- do i = nnt,nct-2
- do j=i+2,nct
- ii=ii+1
- ii_in_use(ii)=0
- enddo
- enddo
-
- if (read_homol_frag) then
- call read_klapaucjusz
- else
+c do i = nnt,nct
+c do k=1,constr_homology
+c idomain(k,i)=0
+c enddo
+c enddo
+ idomain=0
+c ii=0
+c do i = nnt,nct-2
+c do j=i+2,nct
+c ii=ii+1
+c ii_in_use(ii)=0
+c enddo
+c enddo
+ ii_in_use=0
do k=1,constr_homology
read(inp,'(a)') pdbfile
endif
sigma_odl(k,ii)=1.0d0/(sigma_odl(k,ii)*sigma_odl(k,ii))
else
- ii=ii+1
- l_homo(k,ii)=.false.
+c ii=ii+1
+c l_homo(k,ii)=.false.
endif
enddo
enddo
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,'(3i5,100(2f8.2,1x,l1,4x))')
+ write(iout,'(3i7,100(2f8.2,1x,l1,4x))')
& ii,ires_homo(ii),jres_homo(ii),
& (odl(ki,ii),1.0d0/dsqrt(sigma_odl(ki,ii)),l_homo(ki,ii),
& ki=1,constr_homology)
enddo
write (iout,*) "Dihedral angle restraints from templates"
do i=nnt+3,nct
- write (iout,'(i5,a4,100(2f8.2,4x))') i,restyp(itype(i)),
+ write (iout,'(i7,a4,100(2f8.2,4x))') i,restyp(itype(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,nct
- write (iout,'(i5,a4,100(2f8.2,4x))') i,restyp(itype(i)),
+ write (iout,'(i7,a4,100(2f8.2,4x))') i,restyp(itype(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,nct
- write(iout,'(i5,100(4f8.2,4x))') i,
+ write(iout,'(i7,100(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
character*2 kic2
character*24 model_ki_dist, model_ki_angle
character*500 controlcard
- integer ki, i, j, k, l, ii_in_use(maxdim),i_tmp,idomain_tmp,
- & ik,ll,ii,kk,iistart,iishift,lim_xx
+ integer ki, i, j, jj,k, l, ii_in_use(maxdim_cont),i_tmp,
+ & idomain_tmp,
+ & ik,ll,lll,ii_old,ii,iii,ichain,kk,iistart,iishift,lim_xx,igr,
+ & i01,i10,nnt_chain,nct_chain
+ integer itype_temp(maxres)
double precision distal
logical lprn /.true./
integer nres_temp
integer ilen
external ilen
- logical liiflag
+ logical liiflag,lfirst
c
c
double precision rescore_tmp,x12,y12,z12,rescore2_tmp
c
include 'COMMON.VAR'
c
+c write (iout,*) "READ_KLAPAUCJUSZ"
+c print *,"READ_KLAPAUCJUSZ"
+c call flush(iout)
call getenv("FRAGFILE",fragfile)
+ write (iout,*) "Opening", fragfile
+ call flush(iout)
open(ientin,file=fragfile,status="old",err=10)
- read(ientin,*) constr_homology,nclust
- nmodel_start=constr_homology
- l_homo = .false.
+c write (iout,*) " opened"
+c call flush(iout)
+
sigma_theta=0.0
sigma_d=0.0
sigma_dih=0.0
+ l_homo = .false.
+
+ nres_temp=nres
+ itype_temp=itype
+ ii=0
+ lim_odl=0
+
+c write (iout,*) "Entering loop"
+c call flush(iout)
+
+ DO IGR = 1,NCHAIN_GROUP
+
+c write (iout,*) "igr",igr
+ call flush(iout)
+ read(ientin,*) constr_homology,nclust
+
+ if (start_from_model) then
+ nmodel_start=constr_homology
+ else
+ nmodel_start=0
+ endif
+
+ ii_old=lim_odl
+
+ ichain=iequiv(1,igr)
+ nnt_chain=chain_border(1,ichain)-chain_border1(1,ichain)+1
+ nct_chain=chain_border(2,ichain)-chain_border1(1,ichain)+1
+c write (iout,*) "nnt_chain",nnt_chain," nct_chain",nct_chain
+
c Read pdb files
do k=1,constr_homology
read(ientin,'(a)') pdbfile
stop
34 continue
unres_pdb=.false.
- nres_temp=nres
+c nres_temp=nres
call readpdb_template(k)
nres_chomo(k)=nres
- nres=nres_temp
+c nres=nres_temp
do i=1,nres
rescore(k,i)=0.2d0
rescore2(k,i)=1.0d0
do ll = 1,ninclust(l)
k = inclust(ll,l)
+c write (iout,*) "l",l," ll",ll," k",k
do i=1,nres
idomain(k,i)=0
enddo
c
c ... --> odl(k,ii)
C Copy the coordinates from reference coordinates (?)
- nres_temp=nres
+c nres_temp=nres
nres=nres_chomo(k)
do i=1,2*nres
do j=1,3
thetaref(i)=theta(i)
phiref(i)=phi(i)
enddo
- nres=nres_temp
+c nres=nres_temp
if (waga_dist.ne.0.0d0) then
- ii=0
- do i = nnt,nct-2
- do j=i+2,nct
+ ii=ii_old
+c do i = nnt,nct-2
+ do i = nnt_chain,nct_chain-2
+c do j=i+2,nct
+ do j=i+2,nct_chain
x12=c(1,i)-c(1,j)
y12=c(2,i)-c(2,j)
c write (iout,*) "k",k
c write (iout,*) "i",i," j",j," constr_homology",
-c & constr_homology
- ires_homo(ii)=i
- jres_homo(ii)=j
+c & constr_homology
+ ires_homo(ii)=i+chain_border1(1,igr)-1
+ jres_homo(ii)=j+chain_border1(1,igr)-1
odl(k,ii)=distal
if (read2sigma) then
sigma_odl(k,ii)=0
c Theta, dihedral and SC retraints
c
if (waga_angle.gt.0.0d0) then
- do i = nnt+3,nct
+ do i = nnt_chain+3,nct_chain
+ iii=i+chain_border1(1,igr)-1
if (idomain(k,i).eq.0) then
c sigma_dih(k,i)=0.0
cycle
endif
- dih(k,i)=phiref(i)
- sigma_dih(k,i)=(rescore(k,i)+rescore(k,i-1)+
+ dih(k,iii)=phiref(i)
+ sigma_dih(k,iii)=
+ & (rescore(k,i)+rescore(k,i-1)+
& rescore(k,i-2)+rescore(k,i-3))/4.0
c write (iout,*) "k",k," l",l," i",i," rescore",rescore(k,i),
c & " sigma_dihed",sigma_dih(k,i)
- if (sigma_dih(k,i).ne.0)
- & sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i))
+ if (sigma_dih(k,iii).ne.0)
+ & sigma_dih(k,iii)=1.0d0/(sigma_dih(k,iii)*sigma_dih(k,iii))
enddo
- lim_dih=nct-nnt-2
+c lim_dih=nct-nnt-2
endif
if (waga_theta.gt.0.0d0) then
- do i = nnt+2,nct
+ do i = nnt_chain+2,nct_chain
+ iii=i+chain_border1(1,igr)-1
if (idomain(k,i).eq.0) then
c sigma_theta(k,i)=0.0
cycle
endif
- thetatpl(k,i)=thetaref(i)
- sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+
+ thetatpl(k,iii)=thetaref(i)
+ sigma_theta(k,iii)=(rescore(k,i)+rescore(k,i-1)+
& rescore(k,i-2))/3.0
- if (sigma_theta(k,i).ne.0)
- & sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
+ if (sigma_theta(k,iii).ne.0)
+ & sigma_theta(k,iii)=1.0d0/
+ & (sigma_theta(k,iii)*sigma_theta(k,iii))
enddo
endif
if (waga_d.gt.0.0d0) then
- do i = nnt,nct
+ do i = nnt_chain,nct_chain
+ iii=i+chain_border1(1,igr)-1
if (itype(i).eq.10) cycle
if (idomain(k,i).eq.0 ) then
c sigma_d(k,i)=0.0
cycle
endif
- xxtpl(k,i)=xxref(i)
- yytpl(k,i)=yyref(i)
- zztpl(k,i)=zzref(i)
- sigma_d(k,i)=rescore(k,i)
- if (sigma_d(k,i).ne.0)
- & sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i))
- if (i-nnt+1.gt.lim_xx) lim_xx=i-nnt+1
+ xxtpl(k,iii)=xxref(i)
+ yytpl(k,iii)=yyref(i)
+ zztpl(k,iii)=zzref(i)
+ sigma_d(k,iii)=rescore(k,i)
+ if (sigma_d(k,iii).ne.0)
+ & sigma_d(k,iii)=1.0d0/(sigma_d(k,iii)*sigma_d(k,iii))
+c if (i-nnt+1.gt.lim_xx) lim_xx=i-nnt+1
enddo
endif
enddo ! l
c remove distance restraints not used in any model from the list
c shift data in all arrays
c
+c write (iout,*) "ii_old",ii_old
if (waga_dist.ne.0.0d0) then
- ii=0
+#ifdef DEBUG
+ write (iout,*) "Distance restraints from templates"
+ do iii=1,lim_odl
+ write(iout,'(4i5,100(2f8.2,1x,l1,4x))')
+ & iii,ii_in_use(iii),ires_homo(iii),jres_homo(iii),
+ & (odl(ki,iii),1.0d0/dsqrt(sigma_odl(ki,iii)),l_homo(ki,iii),
+ & ki=1,constr_homology)
+ enddo
+#endif
+ ii=ii_old
liiflag=.true.
- do i=nnt,nct-2
- do j=i+2,nct
+ lfirst=.true.
+ do i=nnt_chain,nct_chain-2
+ do j=i+2,nct_chain
ii=ii+1
- if (ii_in_use(ii).eq.0.and.liiflag) then
+c if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0
+c & .and. distal.le.dist2_cut ) then
+c write (iout,*) "i",i," j",j," ii",ii," i_in_use",ii_in_use(ii)
+c call flush(iout)
+ if (ii_in_use(ii).eq.0.and.liiflag.or.
+ & ii_in_use(ii).eq.1.and.liiflag.and.ii.eq.lim_odl) then
liiflag=.false.
- iistart=ii
+ i10=ii
+ if (lfirst) then
+ lfirst=.false.
+ iistart=ii
+ else
+ if(i10.eq.lim_odl) i10=i10+1
+ do ki=0,i10-i01-1
+ ires_homo(iistart+ki)=ires_homo(ki+i01)
+ jres_homo(iistart+ki)=jres_homo(ki+i01)
+ ii_in_use(iistart+ki)=ii_in_use(ki+i01)
+ do k=1,constr_homology
+ odl(k,iistart+ki)=odl(k,ki+i01)
+ sigma_odl(k,iistart+ki)=sigma_odl(k,ki+i01)
+ l_homo(k,iistart+ki)=l_homo(k,ki+i01)
+ enddo
+ enddo
+ iistart=iistart+i10-i01
+ endif
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
+ if (ii_in_use(ii).ne.0.and..not.liiflag) then
+ i01=ii
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+iishift)
- sigma_odl(k,ki)=sigma_odl(k,ki+iishift)
- l_homo(k,ki)=l_homo(k,ki+iishift)
- enddo
- enddo
- ii=ii-iishift
- lim_odl=lim_odl-iishift
endif
enddo
enddo
+ lim_odl=iistart-1
endif
+ lll=lim_odl-ii_old
+
+ do i=2,nequiv(igr)
+
+ ichain=iequiv(i,igr)
+
+ do j=nnt_chain,nct_chain
+ jj=j+chain_border1(1,ichain)-chain_border1(1,iequiv(1,igr))
+ do k=1,constr_homology
+ dih(k,jj)=dih(k,j)
+ sigma_dih(k,jj)=sigma_dih(k,j)
+ thetatpl(k,jj)=thetatpl(k,j)
+ sigma_theta(k,jj)=sigma_theta(k,j)
+ xxtpl(k,jj)=xxtpl(k,j)
+ yytpl(k,jj)=yytpl(k,j)
+ zztpl(k,jj)=zztpl(k,j)
+ sigma_d(k,jj)=sigma_d(k,j)
+ enddo
+ enddo
+
+ jj=chain_border1(1,ichain)-chain_border1(1,iequiv(i-1,igr))
+c write (iout,*) "igr",igr," i",i," ichain",ichain," jj",jj
+ do j=ii_old+1,lim_odl
+ ires_homo(j+lll)=ires_homo(j)+jj
+ jres_homo(j+lll)=jres_homo(j)+jj
+ do k=1,constr_homology
+ odl(k,j+lll)=odl(k,j)
+ sigma_odl(k,j+lll)=sigma_odl(k,j)
+ l_homo(k,j+lll)=l_homo(k,j)
+ enddo
+ enddo
+
+ ii_old=ii_old+lll
+ lim_odl=lim_odl+lll
+
+ enddo
+
+ ENDDO ! IGR
+
+ if (waga_angle.gt.0.0d0) lim_dih=nct-nnt-2
+ nres=nres_temp
+ itype=itype_temp
+
return
10 stop "Error in fragment file"
end
projects / unres.git / blobdiff