INTEGER IA(maxconf),IB(maxconf)
INTEGER ICLASS(maxconf,maxconf-1),HVALS(maxconf-1)
INTEGER IORDER(maxconf-1),HEIGHT(maxconf-1)
- integer nn,ndis
- real*4 DISNN
+ integer nn,ndis,scount_buf
+ real*4 DISNN, diss_buf(maxdist)
DIMENSION NN(maxconf),DISNN(maxconf)
LOGICAL FLAG(maxconf)
integer i,j,k,l,m,n,len,lev,idum,ii,ind,ioffset,jj,icut,ncon,
- & it,ncon_work,ind1
+ & it,ncon_work,ind1,kkk, ijk, is,ie
double precision t1,t2,tcpu,difconf
double precision varia(maxvar)
call initialize
call openunits
- call parmread
+ call cinfo
call read_control
+ call parmread
call molread
-c if (refstr) call read_ref_structure(*30)
+c write (iout,*) "Main: refstr ",refstr
+ if (refstr) call read_ref_structure(*30)
do i=1,nres
phi(i)=0.0D0
theta(i)=0.0D0
call permut(symetr)
c write (iout,*) "after permut"
c call flush(iout)
- print *,'MAIN: nnt=',nnt,' nct=',nct
-
+c 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
write (iout,*) "nT",nT
do iT=1,nT
- write (iout,*) "iT",iT
+ write (iout,*) "Temperature",1.0d0/(beta_h(iT)*1.987D-3)
#ifdef MPI
call work_partition(.true.,ncon)
#endif
-
call probabl(iT,ncon_work,ncon,*20)
if (ncon_work.lt.2) then
ndis=ncon_work*(ncon_work-1)/2
call work_partition(.true.,ndis)
#endif
-
DO I=1,NCON_work
ICC(I)=I
ENDDO
call daread_ccoords(1,ncon_work)
ind1=0
DO I=1,NCON_work-1
- if (mod(i,100).eq.0) print *,'Calculating RMS i=',i
+c if (mod(i,100).eq.0) print *,'Calculating RMS i=',i
do k=1,2*nres
do l=1,3
c(l,k)=allcart(l,k,i)
enddo
enddo
+ kkk=1
do k=1,nres
do l=1,3
- cref(l,k)=c(l,k)
+ cref(l,k,kkk)=c(l,k)
enddo
enddo
DO J=I+1,NCON_work
WRITE (iout,'(/a,1pe14.5,a/)')
& 'Time for distance calculation:',T2-T1,' sec.'
t1=tcpu()
- PRINT '(a)','End of distance computation'
+c PRINT '(a)','End of distance computation'
+
+ scount_buf=scount(me)
+
+ do ijk=1, ndis
+ diss_buf(ijk)=diss(ijk)
+ enddo
+
#ifdef MPI
- call MPI_Gatherv(diss(1),scount(me),MPI_REAL,diss(1),
+ WRITE (iout,*) "Wchodze do call MPI_Gatherv"
+ call MPI_Gatherv(diss_buf(1),scount_buf,MPI_REAL,diss(1),
& scount(0),idispl(0),MPI_REAL,Master,MPI_COMM_WORLD, IERROR)
if (me.eq.master) then
#endif
endif
CALL HCASS(N,IA,IB,CRIT,LEV,ICLASS,HVALS,IORDER,CRITVAL,HEIGHT)
c CALL HCDEN(LEV,IORDER,HEIGHT,CRITVAL)
-
+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
c write (iout,*) i,j,iclass(j,i),licz(iclass(j,i)),
c & nconf(iclass(j,i),licz(iclass(j,i)))
enddo
- do i=1,lev-1
-
+c 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
- WRITE (iout,'(/a,f10.5)') 'AT CUTOFF:',rcutoff(icut)
+ 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)
CALL SRTCLUST(ICUT,ncon_work,iT)
C
close(icbase,status="delete")
#ifdef MPI
- call MPI_Finalize(MPI_COMM_WORLD,IERROR)
+ call MPI_Finalize(IERROR)
#endif
stop '********** Program terminated normally.'
20 write (iout,*) "Error reading coordinates"
#ifdef MPI
- call MPI_Finalize(MPI_COMM_WORLD,IERROR)
+ call MPI_Finalize(IERROR)
#endif
stop
30 write (iout,*) "Error reading reference structure"
#ifdef MPI
- call MPI_Finalize(MPI_COMM_WORLD,IERROR)
+ call MPI_Finalize(IERROR)
#endif
stop
end
logical non_conv
double precision przes(3),obrot(3,3)
double precision xx(3,maxres2),yy(3,maxres2)
- integer i,ii,j,icon,jcon,kkk,nperm,chalen,zzz
+ integer i,ii,j,icon,jcon,kkk,chalen,zzz
integer iaperm,ibezperm,run
double precision rms,rmsmina
c write (iout,*) "tu dochodze"
ibezperm=(run-1)*chalen+i
do j=1,3
xx(j,ii)=allcart(j,iaperm,jcon)
- yy(j,ii)=cref(j,ibezperm)
+ yy(j,ii)=cref(j,ibezperm,kkk)
enddo
enddo
enddo
ii=ii+1
do j=1,3
xx(j,ii)=allcart(j,iaperm+nres,jcon)
- yy(j,ii)=cref(j,ibezperm+nres)
+ yy(j,ii)=cref(j,ibezperm+nres,kkk)
enddo
enddo
c endif
enddo
enddo
enddo
- call fitsq(rms,c(1,nstart),cref(1,nstart),nend-nstart+1,przes,
+ call fitsq(rms,c(1,nstart),cref(1,nstart,kkk),nend-nstart+1,
+ & przes,
& obrot,non_conv)
endif
if (rms.lt.0.0) then
projects / unres.git / blobdiff