+++ /dev/null
- subroutine compare_s1(n_thr,num_thread_save,energyx,x,
- & icomp,enetbss,coordss,rms_d,modif,iprint)
-C This subroutine compares the new conformation, whose variables are in X
-C with the previously accumulated conformations whose energies and variables
-C are stored in ENETBSS and COORDSS, respectively. The meaning of other
-C variables is as follows:
-C
-C N_THR - on input the previous # of accumulated confs, on output the current
-C # of accumulated confs.
-C N_REPEAT - an array that indicates how many times the structure has already
-C been used to start the reversed-reversing procedure. Addition of
-C a new structure replacement of a structure with a similar, but
-C lower-energy structure resets the respective entry in N_REPEAT to zero
-C I9 - output unit
-C ENERGYX,X - the energy and variables of the new conformations.
-C ICOMP - comparison result:
-C 0 - the new structure is similar to one of the previous ones and does
-C not have a remarkably lower energy and is therefore rejected;
-C 1 - the new structure is different and is added to the set, because
-C there is still room in the COORDSS and ENETBSS arrays;
-C 2 - the new structure is different, but higher in energy than any
-C previous one and is therefore rejected
-C 3 - there is no more room in the COORDSS and ENETBSS arrays, but
-C the new structure is lower in energy than at least the highest-
-C energy previous structure and therefore replaces it.
-C 9 - the new structure is similar to a number of previous structures,
-C but has a remarkably lower energy than any of them; therefore
-C replaces all these structures;
-C MODIF - a logical variable that shows whether to include the new structure
-C in the set of accumulated structures
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.GEO'
- include 'COMMON.VAR'
-crc include 'COMMON.DEFORM'
- include 'COMMON.IOUNITS'
-#ifdef UNRES
- include 'COMMON.CHAIN'
-#endif
-
- dimension x(maxvar)
- dimension x1(maxvar)
- double precision przes(3),obrot(3,3)
- integer list(max_thread)
- logical non_conv,modif
- double precision enetbss(max_threadss)
- double precision coordss(maxvar,max_threadss)
-
- nlist=0
-#ifdef UNRES
- call var_to_geom(nvar,x)
- call chainbuild
- do k=1,2*nres
- do kk=1,3
- cref(kk,k)=c(kk,k)
- enddo
- enddo
-#endif
-c write(iout,*)'*ene=',energyx
- j=0
- enex_jp=-1.0d+99
- do i=1,n_thr
- do k=1,nvar
- x1(k)=coordss(k,i)
- enddo
- if (iprint.gt.3) then
- write (iout,*) 'Compare_ss, i=',i
- write (iout,*) 'New structure Energy:',energyx
- write (iout,'(10f8.3)') (rad2deg*x(k),k=1,nvar)
- write (iout,*) 'Template structure Energy:',enetbss(i)
- write (iout,'(10f8.3)') (rad2deg*x1(k),k=1,nvar)
- endif
-
-#ifdef UNRES
- call var_to_geom(nvar,x1)
- call chainbuild
-cd write(iout,*)'C and CREF'
-cd write(iout,'(i5,3f10.5,5x,3f10.5)')(k,(c(j,k),j=1,3),
-cd & (cref(j,k),j=1,3),k=1,nres)
- call fitsq(roznica,c(1,1),cref(1,1),nres,przes,obrot,non_conv)
- if (non_conv) then
- print *,'Problems in FITSQ!!!'
- print *,'X'
- print '(10f8.3)',(x(k),k=1,nvar)
- print *,'X1'
- print '(10f8.3)',(x1(k),k=1,nvar)
- print *,'C and CREF'
- print '(i5,3f10.5,5x,3f10.5)',(k,(c(j,k),j=1,3),
- & (cref(j,k),j=1,3),k=1,nres)
- endif
- roznica=dsqrt(dabs(roznica))
- iresult = 1
- if (roznica.lt.rms_d) iresult = 0
-#else
- energyy=enetbss(i)
- call cmprs(x,x1,roznica,energyx,energyy,iresult)
-#endif
- if (iprint.gt.1) write(iout,'(i5,f10.6,$)') i,roznica
-c print '(i5,f8.3)',i,roznica
- if(iresult.eq.0) then
- nlist = nlist + 1
- list(nlist)=i
- if (iprint.gt.1) write(iout,*)
- if(energyx.ge.enetbss(i)) then
- if (iprint.gt.1)
- & write(iout,*)'s*>> structure rejected - same as nr ',i,
- & ' RMS',roznica
- minimize_s_flag=0
- icomp=0
- go to 1106
- endif
- endif
- if(energyx.lt.enetbss(i).and.enex_jp.lt.enetbss(i))then
- j=i
- enex_jp=enetbss(i)
- endif
- enddo
- if (iprint.gt.1) write(iout,*)
- if(nlist.gt.0) then
- if (modif) then
- if (iprint.gt.1)
- & write(iout,'(a,i3,$)')'s*>> structure accepted1 - repl nr ',
- & list(1)
- else
- if (iprint.gt.1)
- & write(iout,'(a,i3)')
- & 's*>> structure accepted1 - would repl nr ',list(1)
- endif
- icomp=9
- if (.not. modif) goto 1106
- j=list(1)
- enetbss(j)=energyx
- do i=1,nvar
- coordss(i,j)=x(i)
- enddo
- do j=2,nlist
- if (iprint.gt.1) write(iout,'(i3,$)')list(j)
- do kk=list(j)+1,nlist
- enetbss(kk-1)=enetbss(kk)
- do i=1,nvar
- coordss(i,kk-1)=coordss(i,kk)
- enddo
- enddo
- enddo
- if (iprint.gt.1) write(iout,*)
- go to 1106
- endif
- if(n_thr.lt.num_thread_save) then
- icomp=1
- if (modif) then
- if (iprint.gt.1)
- & write(iout,*)'s*>> structure accepted - add with nr ',n_thr+1
- else
- if (iprint.gt.1)
- & write(iout,*)'s*>> structure accepted - would add with nr ',
- & n_thr+1
- goto 1106
- endif
- n_thr=n_thr+1
- enetbss(n_thr)=energyx
- do i=1,nvar
- coordss(i,n_thr)=x(i)
- enddo
- else
- if(j.eq.0) then
- if (iprint.gt.1)
- & write(iout,*)'s*>> structure rejected - too high energy'
- icomp=2
- go to 1106
- end if
- icomp=3
- if (modif) then
- if (iprint.gt.1)
- & write(iout,*)'s*>> structure accepted - repl nr ',j
- else
- if (iprint.gt.1)
- & write(iout,*)'s*>> structure accepted - would repl nr ',j
- goto 1106
- endif
- enetbss(j)=energyx
- do i=1,nvar
- coordss(i,j)=x(i)
- enddo
- end if
-
-1106 continue
- return
- end
projects / unres.git / blobdiff