c,cref
use energy_data, only: nnt,nct
use control_data, only: symetr,outpdb,outmol2,titel,&
- iopt,print_dist !,MaxProcs
+ iopt,print_dist,nclust !,MaxProcs
use control, only: tcpu,initialize
use wham_data, only: punch_dist
INTEGER,dimension(:),allocatable :: HVALS !(maxconf-1)
INTEGER,dimension(:),allocatable :: IORDER,HEIGHT !(maxconf-1)
integer,dimension(:),allocatable :: nn !(maxconf)
- integer :: ndis
+ integer :: ndis,is,ie
real(kind=4),dimension(:),allocatable :: DISNN !(maxconf)
LOGICAL,dimension(:),allocatable :: FLAG !(maxconf)
integer :: i,j,k,l,m,n,len,lev,idum,ii,ind,jj,icut,ncon,&
!elwrite(iout,*) "before parmread"
call openunits
!elwrite(iout,*) "before parmread"
- call parmread
call read_control
+ call parmread
+! call read_control
!elwrite(iout,*) "after read control"
call molread
! if (refstr) call read_ref_structure(*30)
! write (iout,*) "after permut"
! call flush(iout)
print *,'MAIN: nnt=',nnt,' nct=',nct
-
+ if (nclust.gt.0) then
+ PRINTANG(1)=.TRUE.
+ PRINTPDB(1)=outpdb
+ printmol2(1)=outmol2
+ ncut=0
+ else
DO I=1,NCUT
PRINTANG(I)=.FALSE.
PRINTPDB(I)=0
printmol2(i)=outmol2
ENDIF
ENDDO
+ endif
+ if (ncut.gt.0) then
write (iout,*) 'Number of cutoffs:',NCUT
write (iout,*) 'Cutoff values:'
DO ICUT=1,NCUT
WRITE(IOUT,'(8HRCUTOFF(,I2,2H)=,F8.1,2i2)')ICUT,RCUTOFF(ICUT),&
printpdb(icut),printmol2(icut)
ENDDO
+ else if (nclust.gt.0) then
+ write (iout,'("Number of clusters requested",i5)') nclust
+ else
+ if (me.eq.Master) &
+ write (iout,*) "ERROR: Either nclust or ncut must be >0"
+ stop
+ endif
DO I=1,NRES-3
MULT(I)=1
ENDDO
call probabl(iT,ncon_work,ncon,*20)
-!elwrite(iout,*)"after probabl, ncon_work=", ncon_work,ncon
+ write(iout,*)"after probabl, ncon_work=", ncon_work,ncon
if (ncon_work.lt.2) then
write (iout,*) "Too few conformations; clustering skipped"
call work_partition(.true.,ndis)
#endif
!el call alloc_clust_arrays(ncon_work)
+ write(iout,*) "before icc allocate",(allocated(ICC)),ncon_work
+ if (allocated(ICC)) then
+ deallocate(ICC)
+ deallocate(DISS)
+ endif
allocate(ICC(ncon_work))
allocate(DISS(maxdist))
-
+ write(iout,*) "after icc allocate",(allocated(ICC)),ncon_work
DO I=1,NCON_work
ICC(I)=I
ENDDO
! CALCULATE DISTANCES
!
call daread_ccoords(1,ncon_work)
+ write(iout,*) "after daread_ccoords"
ind1=0
DO I=1,NCON_work-1
if (mod(i,100).eq.0) print *,'Calculating RMS i=',i
'Time for distance calculation:',T2-T1,' sec.'
t1=tcpu()
PRINT '(a)','End of distance computation'
+ if (allocated(diss_)) then
+ deallocate(diss_)
+ deallocate(scount_)
+ endif
!el---------------
allocate(diss_(maxdist))
allocate(scount_(0:nprocs))
!
! Print out the RMS deviation matrix.
!
+ write(iout,*) "before distout"
if (print_dist) CALL DISTOUT(NCON_work)
+ write(iout,*) "after distout"
!
! call hierarchical clustering HC from F. Murtagh
!
write (iout,'(2i5,f10.5)') i,list_conf(i),totfree(i)
enddo
#endif
+ write (iout,*) "before CRIT", allocated(CRIT)
+ if (allocated(CRIT)) then
+ deallocate(CRIT)
+ deallocate(MEMBR)
+ deallocate(CRITVAL)
+ deallocate(IA)
+ deallocate(IB)
+ deallocate(IORDER)
+ deallocate(HEIGHT)
+ deallocate(ICLASS)
+ deallocate(HVALS)
+ deallocate(nn)
+ deallocate(DISNN)
+ deallocate(FLAG)
+ endif
allocate(CRIT(N),MEMBR(N)) !(maxconf)
allocate(CRITVAL(N-1)) !(maxconf-1)
allocate(IA(N),IB(N))
allocate(nn(N)) !(maxconf)
allocate(DISNN(N)) !(maxconf)
allocate(FLAG(N)) !(maxconf)
-
+ write (iout,*) "after CRIT", allocated(CRIT)
call flush(iout)
CALL HC(N,M,LEN,IOPT,IA,IB,CRIT,MEMBR,NN,DISNN,FLAG,DISS)
LEV = N-1
endif
CALL HCASS(N,IA,IB,CRIT,LEV,ICLASS,HVALS,IORDER,CRITVAL,HEIGHT)
! CALL HCDEN(LEV,IORDER,HEIGHT,CRITVAL)
-
+ if (allocated(licz)) then
+ deallocate(licz)
+ deallocate(iass)
+ deallocate(nconf)
+ deallocate(totfree_gr)
+ endif
allocate(licz(maxgr))
allocate(iass(maxgr))
allocate(nconf(maxgr,maxingr))
allocate(totfree_gr(maxgr))
-
+!c 3/3/16 AL: added explicit number of cluters
+ if (nclust.gt.0) then
+ is=nclust-1
+ ie=nclust-1
+ icut=1
+ else
+ is=1
+ ie=lev-1
+ endif
do i=1,maxgr
licz(i)=0
enddo
icut=1
- i=1
- NGR=i+1
+ i=is
+ NGR=is+1
do j=1,n
licz(iclass(j,i))=licz(iclass(j,i))+1
nconf(iclass(j,i),licz(iclass(j,i)))=j
! write (iout,*) i,j,iclass(j,i),licz(iclass(j,i)),
! & nconf(iclass(j,i),licz(iclass(j,i)))
enddo
- do i=1,lev-1
-
+! do i=1,lev-1
+ do i=is,ie
idum=lev-i
DO L=1,LEV
IF (HEIGHT(L).EQ.IDUM) GOTO 190
190 IDUM=L
write(IOUT,*) "i+1",i+1," idum",idum," critval",CRITVAL(IDUM),&
" icut",icut," cutoff",rcutoff(icut)
- IF (CRITVAL(IDUM).LT. RCUTOFF(ICUT)) THEN
+ IF (nclust.gt.0.or.CRITVAL(IDUM).LT. RCUTOFF(ICUT)) THEN
+ if (nclust.le.0) &
WRITE (iout,'(/a,f10.5)') 'AT CUTOFF:',rcutoff(icut)
write (iout,'(a,f8.2)') 'Maximum distance found:',&
CRITVAL(IDUM)
do l=1,maxgr
licz(l)=0
enddo
+ ii=i-is+1
do j=1,n
- enddo
- do j=1,n
- licz(iclass(j,i))=licz(iclass(j,i))+1
- nconf(iclass(j,i),licz(iclass(j,i)))=j
+ licz(iclass(j,ii))=licz(iclass(j,ii))+1
+ nconf(iclass(j,ii),licz(iclass(j,ii)))=j
!d write (iout,*) i,j,iclass(j,i),licz(iclass(j,i)),&
!d nconf(iclass(j,i),licz(iclass(j,i)))
!d print *,j,iclass(j,i),
!
! Compute free energies of clusters
!
+ if (allocated(prob)) deallocate(prob)
allocate(prob(maxgr))
do igr=1,ngr
projects / unres4.git / blobdiff