include 'COMMON.VAR'
include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
- include 'COMMON.DISTFIT'
+c include 'COMMON.DISTFIT'
include 'COMMON.SBRIDGE'
include 'COMMON.CONTROL'
include 'COMMON.FFIELD'
include 'COMMON.VAR'
include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
- include 'COMMON.DISTFIT'
+c include 'COMMON.DISTFIT'
include 'COMMON.SBRIDGE'
include 'COMMON.CONTROL'
include 'COMMON.FFIELD'
include 'COMMON.FFIELD'
include 'COMMON.MINIM'
c
- include 'COMMON.DISTFIT'
+c include 'COMMON.DISTFIT'
integer if(20,maxres),nif,ifa(20)
integer ibc(0:maxres,0:maxres),istrand(20)
integer ibd(maxres),ifb(10,2),nifb,lifb(10),lifb0
include 'COMMON.FFIELD'
include 'COMMON.MINIM'
c
- include 'COMMON.DISTFIT'
+c include 'COMMON.DISTFIT'
integer if(3,maxres),nif
integer ibc(maxres,maxres),istrand(20)
integer ibd(maxres),ifb(10,2),nifb,lifb(10),lifb0
include 'COMMON.FFIELD'
include 'COMMON.MINIM'
c
- include 'COMMON.DISTFIT'
+c include 'COMMON.DISTFIT'
integer if(2,2),ind
integer iff(maxres)
double precision time0,time1
include 'DIMENSIONS'
include 'COMMON.CHAIN'
include 'COMMON.IOUNITS'
- include 'COMMON.DISTFIT'
+c include 'COMMON.DISTFIT'
- integer ncont,icont(2,maxres*maxres/2),isec(maxres,3)
+ integer ncont,icont(2,maxres*maxint_res),isec(maxres,3)
logical lprint,not_done
- real dcont(maxres*maxres/2),d
+ real dcont(maxres*maxint_res),d
real rcomp /7.0/
real rbeta /5.2/
real ralfa /5.2/
end
c-----------------------------------------------------------
- subroutine contact_cp2(var,var2,iff,ieval,in_pdb)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-#ifdef MPI
- include 'mpif.h'
-#endif
- include 'COMMON.SBRIDGE'
- include 'COMMON.FFIELD'
- include 'COMMON.IOUNITS'
- include 'COMMON.DISTFIT'
- include 'COMMON.VAR'
- include 'COMMON.CHAIN'
- include 'COMMON.MINIM'
-
- character*50 linia
- integer nf,ij(4)
- double precision var(maxvar),var2(maxvar)
- double precision time0,time1
- integer iff(maxres),ieval
- double precision theta1(maxres),phi1(maxres),alph1(maxres),
- & omeg1(maxres)
-
-
- call var_to_geom(nvar,var)
- call chainbuild
- nhpb0=nhpb
- ind=0
- do i=1,nres-3
- do j=i+3,nres
- ind=ind+1
- if ( iff(i).eq.1.and.iff(j).eq.1 ) then
- d0(ind)=DIST(i,j)
- w(ind)=10.0
- nhpb=nhpb+1
- ihpb(nhpb)=i
- jhpb(nhpb)=j
- forcon(nhpb)=10.0
- dhpb(nhpb)=d0(ind)
- else
- w(ind)=0.0
- endif
- enddo
- enddo
- call hpb_partition
-
- do i=1,nres
- theta1(i)=theta(i)
- phi1(i)=phi(i)
- alph1(i)=alph(i)
- omeg1(i)=omeg(i)
- enddo
-
- call var_to_geom(nvar,var2)
-
- do i=1,nres
- if ( iff(i).eq.1 ) then
- theta(i)=theta1(i)
- phi(i)=phi1(i)
- alph(i)=alph1(i)
- omeg(i)=omeg1(i)
- endif
- enddo
-
- call chainbuild
-cd call write_pdb(3,'combined structure',0d0)
-cd time0=MPI_WTIME()
-
- NX=NRES-3
- NY=((NRES-4)*(NRES-5))/2
- call distfit(.true.,200)
-
-cd time1=MPI_WTIME()
-cd write (iout,'(a,f6.2,a)') ' Time for distfit ',time1-time0,' sec'
-
- ipot0=ipot
- maxmin0=maxmin
- maxfun0=maxfun
- wstrain0=wstrain
-
- ipot=6
- maxmin=2000
- maxfun=5000
- call geom_to_var(nvar,var)
-cd time0=MPI_WTIME()
- call minimize(etot,var,iretcode,nfun)
- write(iout,*)'SUMSL return code is',iretcode,' eval SOFT',nfun
-
-cd time1=MPI_WTIME()
-cd write (iout,'(a,f6.2,f8.2,a)')' Time for soft min.',time1-time0,
-cd & nfun/(time1-time0),' SOFT eval/s'
- call var_to_geom(nvar,var)
- call chainbuild
-
-
- iwsk=0
- nf=0
- if (iff(1).eq.1) then
- iwsk=1
- nf=nf+1
- ij(nf)=0
- endif
- do i=2,nres
- if ( iwsk.eq.0.and.iff(i-1).eq.0.and.iff(i).eq.1 ) then
- iwsk=1
- nf=nf+1
- ij(nf)=i
- endif
- if ( iwsk.eq.1.and.iff(i-1).eq.1.and.iff(i).eq.0 ) then
- iwsk=0
- nf=nf+1
- ij(nf)=i-1
- endif
- enddo
- if (iff(nres).eq.1) then
- nf=nf+1
- ij(nf)=nres
- endif
-
-
-cd write(linia,'(a6,i3,a1,i3,a1,i3,a1,i3)')
-cd & "select",ij(1),"-",ij(2),
-cd & ",",ij(3),"-",ij(4)
-cd call write_pdb(in_pdb,linia,etot)
-
-
- ipot=ipot0
- maxmin=maxmin0
- maxfun=maxfun0
-cd time0=MPI_WTIME()
- call minimize(etot,var,iretcode,nfun)
-cd write(iout,*)'SUMSL DIST return code is',iretcode,' eval ',nfun
- ieval=nfun
-
-cd time1=MPI_WTIME()
-cd write (iout,'(a,f6.2,f8.2,a)')' Time for DIST min.',time1-time0,
-cd & nfun/(time1-time0),' eval/s'
-cd call var_to_geom(nvar,var)
-cd call chainbuild
-cd call write_pdb(6,'dist structure',etot)
-
-
- nhpb= nhpb0
- link_start=1
- link_end=nhpb
- wstrain=wstrain0
-
- return
- end
-c-----------------------------------------------------------
projects / unres.git / blobdiff