integer rescode
double precision x(maxvar)
character*256 pdbfile
- character*320 weightcard
+ character*400 weightcard
character*80 weightcard_t,ucase
dimension itype_pdb(maxres)
common /pizda/ itype_pdb
& 'General scaling factor of SC-p interactions:',scalscp
endif
r0_corr=cutoff_corr-delt_corr
- do i=1,20
+ do i=1,ntyp
aad(i,1)=scalscp*aad(i,1)
aad(i,2)=scalscp*aad(i,2)
bad(i,1)=scalscp*bad(i,1)
call reada(weightcard,"V2SS",v2ss,7.61d0)
call reada(weightcard,"V3SS",v3ss,13.7d0)
call reada(weightcard,"EBR",ebr,-5.50D0)
+ call reada(weightcard,"ATRISS",atriss,0.301D0)
+ call reada(weightcard,"BTRISS",btriss,0.021D0)
+ call reada(weightcard,"CTRISS",ctriss,1.001D0)
+ call reada(weightcard,"DTRISS",dtriss,1.001D0)
+ write (iout,*) "ATRISS=", atriss
+ write (iout,*) "BTRISS=", btriss
+ write (iout,*) "CTRISS=", ctriss
+ write (iout,*) "DTRISS=", dtriss
dyn_ss=(index(weightcard,'DYN_SS').gt.0)
do i=1,maxres
dyn_ss_mask(i)=.false.
v2ss=v2ss*wstrain/wsc
v3ss=v3ss*wstrain/wsc
else
- ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
+ if (wstrain.ne.0.0) then
+ ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
+ else
+ ss_depth=0.0
+ endif
endif
if(me.eq.king.or..not.out1file) then
33 write (iout,'(a)') 'Error opening PDB file.'
stop
34 continue
-c print *,'Begin reading pdb data'
+c write (iout,*) 'Begin reading pdb data'
+c call flush(iout)
call readpdb
-c print *,'Finished reading pdb data'
+c write (iout,*) 'Finished reading pdb data'
+c call flush(iout)
if(me.eq.king.or..not.out1file)
& write (iout,'(a,i3,a,i3)')'nsup=',nsup,
& ' nstart_sup=',nstart_sup
maxsi=1000
do i=2,nres-1
iti=itype(i)
- if (iti.ne.10 .and. itype(i).ne.21) then
+ if (iti.ne.10 .and. itype(i).ne.ntyp1) then
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
vbld_inv(i)=vblinv
enddo
do i=2,nres-1
- vbld(i+nres)=dsc(itype(i))
- vbld_inv(i+nres)=dsc_inv(itype(i))
+ vbld(i+nres)=dsc(iabs(itype(i)))
+ vbld_inv(i+nres)=dsc_inv(iabs(itype(i)))
c write (iout,*) "i",i," itype",itype(i),
c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
enddo
c print '(20i4)',(itype(i),i=1,nres)
do i=1,nres
#ifdef PROCOR
- if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
#else
- if (itype(i).eq.21) then
+ if (itype(i).eq.ntyp1) then
#endif
itel(i)=0
#ifdef PROCOR
- else if (itype(i+1).ne.20) then
+ else if (iabs(itype(i+1)).ne.20) then
#else
- else if (itype(i).ne.20) then
+ else if (iabs(itype(i)).ne.20) then
#endif
itel(i)=1
else
enddo
read (inp,*) ndih_constr
if (ndih_constr.gt.0) then
- read (inp,*) ftors
- read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
+C read (inp,*) ftors
+ read (inp,*) (idih_constr(i),phi0(i),drange(i),ftors(i),
+ & i=1,ndih_constr)
if(me.eq.king.or..not.out1file)then
write (iout,*)
& 'There are',ndih_constr,' constraints on phi angles.'
do i=1,ndih_constr
- write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
+ write (iout,'(i5,3f8.3)') idih_constr(i),phi0(i),drange(i),
+ & ftors(i)
enddo
endif
do i=1,ndih_constr
phi0(i)=deg2rad*phi0(i)
drange(i)=deg2rad*drange(i)
enddo
- if(me.eq.king.or..not.out1file)
- & write (iout,*) 'FTORS',ftors
+C if(me.eq.king.or..not.out1file)
+C & write (iout,*) 'FTORS',ftors
do i=1,ndih_constr
ii = idih_constr(i)
phibound(1,ii) = phi0(i)-drange(i)
#endif
nct=nres
cd print *,'NNT=',NNT,' NCT=',NCT
- if (itype(1).eq.21) nnt=2
- if (itype(nres).eq.21) nct=nct-1
+ if (itype(1).eq.ntyp1) nnt=2
+ if (itype(nres).eq.ntyp1) nct=nct-1
if (pdbref) then
if(me.eq.king.or..not.out1file)
& write (iout,'(a,i3)') 'nsup=',nsup
enddo
call contact(.true.,ncont_ref,icont_ref,co)
endif
-c write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
+ endif
+ print *, "A TU"
+ write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
call flush(iout)
if (constr_dist.gt.0) call read_dist_constr
write (iout,*) "After read_dist_constr nhpb",nhpb
& restyp(itype(icont_ref(2,i))),' ',icont_ref(2,i)
enddo
endif
- endif
+C endif
if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4
& .and. modecalc.ne.8 .and. modecalc.ne.9 .and.
& modecalc.ne.10) then
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
dc(j,i+nres)=c(j,i+nres)-c(j,i)
dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres)
enddo
do i=2,nres-1
omeg(i)=-120d0*deg2rad
+ if (itype(i).le.0) omeg(i)=-omeg(i)
enddo
else
if(me.eq.king.or..not.out1file)
& write (iout,'(//80(1h*)/20x,a,i4,a/80(1h*)//)')
& 'Processor',myrank,': end reading molecular data.'
#endif
+ print *,"A TU?"
return
end
c--------------------------------------------------------------------------
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
dc(j,i+nres)=c(j,i+nres)-c(j,i)
dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
nvar=ntheta+nphi
nside=0
do i=2,nres-1
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
nside=nside+1
ialph(i,1)=nvar+nside
ialph(nside,2)=i
open (itordp,file=tordname,status='old',readonly)
call getenv_loc('SCCORPAR',sccorname)
open (isccor,file=sccorname,status='old',readonly)
+#ifndef CRYST_THETA
+ call getenv_loc('THETPARPDB',thetname_pdb)
+ print *,"thetname_pdb ",thetname_pdb
+ open (ithep_pdb,file=thetname_pdb,status='old',action='read')
+ print *,ithep_pdb," opened"
+#endif
call getenv_loc('FOURIER',fouriername)
open (ifourier,file=fouriername,status='old',readonly)
call getenv_loc('ELEPAR',elename)
open (ielep,file=elename,status='old',readonly)
call getenv_loc('SIDEPAR',sidename)
open (isidep,file=sidename,status='old',readonly)
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old',action='read')
+#endif
#endif
#ifndef OLDSCP
C
& thetname(:ilen(thetname))
write (iout,*) "Rotamer parameter file : ",
& rotname(:ilen(rotname))
+ write (iout,*) "Thetpdb parameter file : ",
+ & thetname_pdb(:ilen(thetname_pdb))
write (iout,*) "Threading database : ",
& patname(:ilen(patname))
if (lentmp.ne.0)
integer ifrag_(2,100),ipair_(2,100)
double precision wfrag_(100),wpair_(100)
character*500 controlcard
-c write (iout,*) "Calling read_dist_constr"
+ print *, "WCHODZE"
+ write (iout,*) "Calling read_dist_constr"
c write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
c call flush(iout)
call card_concat(controlcard)
enddo
endif
enddo
+ print *,ndist_
do i=1,ndist_
- read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1)
+ if (constr_dist.eq.11) then
+ read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
+ & ibecarb(i),forcon(nhpb+1),fordepth(nhpb+1)
+ fordepth(nhpb+1)=fordepth(nhpb+1)/forcon(nhpb+1)
+ else
+C print *,"in else"
+ read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
+ & ibecarb(i),forcon(nhpb+1)
+ endif
if (forcon(nhpb+1).gt.0.0d0) then
nhpb=nhpb+1
- dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
+ if (ibecarb(i).gt.0) then
+ ihpb(i)=ihpb(i)+nres
+ jhpb(i)=jhpb(i)+nres
+ endif
+ if (dhpb(nhpb).eq.0.0d0)
+ & dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
+ endif
+C read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1)
+C if (forcon(nhpb+1).gt.0.0d0) then
+C nhpb=nhpb+1
+C dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
#ifdef MPI
if (.not.out1file .or. me.eq.king)
& write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
#endif
- endif
+
enddo
call flush(iout)
return
projects / unres.git / blobdiff