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integer modecalc,iscode,indpdb,indback,indphi,iranconf,icheckgrad,
& inprint,i2ndstr,mucadyn,constr_dist,symetr,AFMlog,selfguide,
- & shield_mode,tor_mode,tubelog
+ & shield_mode,tor_mode,tubelog,genconstr
logical minim,refstr,pdbref,outpdb,outmol2,overlapsc,energy_dec,
& sideadd,lsecondary,read_cart,unres_pdb,
& vdisulf,searchsc,lmuca,dccart,extconf,out1file,
& icheckgrad,minim,i2ndstr,refstr,pdbref,outpdb,outmol2,iprint,
& overlapsc,energy_dec,sideadd,lsecondary,read_cart,unres_pdb
& ,vdisulf,searchsc,lmuca,dccart,mucadyn,extconf,out1file,
- & selfguide,AFMlog,shield_mode,tor_mode,tubelog,
+ & selfguide,AFMlog,shield_mode,tor_mode,tubelog,genconstr,
& constr_dist,gnorm_check,gradout,split_ene,with_theta_constr,
& symetr
C... minim = .true. means DO minimization.
print *,'AFMlog',AFMlog,selfguide,"KUPA"
call readi(controlcard,'TUBEMOD',tubelog,0)
write (iout,*) TUBElog,"TUBEMODE"
+ call readi(controlcard,'GENCONSTR',genconstr,0)
+C write (iout,*) TUBElog,"TUBEMODE"
call readi(controlcard,'IPRINT',iprint,0)
C SHIELD keyword sets if the shielding effect of side-chains is used
C 0 denots no shielding is used all peptide are equally despite the
if (dyn_ss) then
ss_depth=ebr/wsc-0.25*eps(1,1)
Ht=Ht/wsc-0.25*eps(1,1)
- akcm=akcm*wstrain/wsc
- akth=akth*wstrain/wsc
- akct=akct*wstrain/wsc
- v1ss=v1ss*wstrain/wsc
- v2ss=v2ss*wstrain/wsc
- v3ss=v3ss*wstrain/wsc
+ akcm=akcm/wsc
+ akth=akth/wsc
+ akct=akct/wsc
+ v1ss=v1ss/wsc
+ v2ss=v2ss/wsc
+ v3ss=v3ss/wsc
else
if (wstrain.ne.0.0) then
ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
cd write (2,*) 'gen_dist_constr: nnt=',nnt,' nct=',nct,
cd & ' nstart_sup',nstart_sup,' nstart_seq',nstart_seq,
cd & ' nsup',nsup
+ if (constr_dist.eq.11) then
+ do i=nstart_sup,nstart_sup+nsup-1
+ do j=i+2,nstart_sup+nsup-1
+ distance=dist(i,j)
+ if (distance.le.15.0) then
+ nhpb=nhpb+1
+ ihpb(nhpb)=i+nstart_seq-nstart_sup
+ jhpb(nhpb)=j+nstart_seq-nstart_sup
+ forcon(nhpb)=sqrt(0.04*distance)
+ fordepth(nhpb)=sqrt(40.0/distance)
+ dhpb(nhpb)=distance-0.1d0
+ dhpb1(nhpb)=distance+0.1d0
+
+#ifdef MPI
+ if (.not.out1file .or. me.eq.king)
+ & write (iout,'(a,3i5,f8.2,f10.2)') "+dist.constr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+#else
+ write (iout,'(a,3i5,f8.2,f10.2)') "+dist.constr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+#endif
+ endif
+ enddo
+ enddo
+ else
do i=nstart_sup,nstart_sup+nsup-1
cd write (2,*) 'i',i,' seq ',restyp(itype(i+nstart_seq-nstart_sup)),
cd & ' seq_pdb', restyp(itype_pdb(i))
forcon(nhpb)=weidis
dhpb(nhpb)=dist(i,j)
enddo
- enddo
+ enddo
+ endif
cd write (iout,'(a)') 'Distance constraints:'
cd do i=nss+1,nhpb
cd ii=ihpb(i)
write (iout,*) "Calling read_dist_constr"
c write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
c call flush(iout)
+ if ((genconstr.gt.0).and.(constr_dist.eq.11)) then
+ call gen_dist_constr
+ go to 1712
+ endif
call card_concat(controlcard)
call readi(controlcard,"NFRAG",nfrag_,0)
call readi(controlcard,"NPAIR",npair_,0)
#endif
enddo
+ 1712 continue
call flush(iout)
return
end