+++ /dev/null
- subroutine pdbout(etot,tytul,iunit)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.CHAIN'
- include 'COMMON.INTERACT'
- include 'COMMON.NAMES'
- include 'COMMON.IOUNITS'
- include 'COMMON.HEADER'
- include 'COMMON.SBRIDGE'
- include 'COMMON.DISTFIT'
- include 'COMMON.MD_'
- character*50 tytul
- dimension ica(maxres)
- write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
-cmodel write (iunit,'(a5,i6)') 'MODEL',1
- if (nhfrag.gt.0) then
- do j=1,nhfrag
- iti=itype(hfrag(1,j))
- itj=itype(hfrag(2,j))
- if (j.lt.10) then
- write (iunit,'(a5,i5,1x,a1,i1,2x,a3,i7,2x,a3,i7,i3,t76,i5)')
- & 'HELIX',j,'H',j,
- & restyp(iti),hfrag(1,j)-1,
- & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
- else
- write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)')
- & 'HELIX',j,'H',j,
- & restyp(iti),hfrag(1,j)-1,
- & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
- endif
- enddo
- endif
-
- if (nbfrag.gt.0) then
-
- do j=1,nbfrag
-
- iti=itype(bfrag(1,j))
- itj=itype(bfrag(2,j)-1)
-
- write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3)')
- & 'SHEET',1,'B',j,2,
- & restyp(iti),bfrag(1,j)-1,
- & restyp(itj),bfrag(2,j)-2,0
-
- if (bfrag(3,j).gt.bfrag(4,j)) then
-
- itk=itype(bfrag(3,j))
- itl=itype(bfrag(4,j)+1)
-
- write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3,
- & 2x,a1,2x,a3,i6,3x,a1,2x,a3,i6)')
- & 'SHEET',2,'B',j,2,
- & restyp(itl),bfrag(4,j),
- & restyp(itk),bfrag(3,j)-1,-1,
- & "N",restyp(itk),bfrag(3,j)-1,
- & "O",restyp(iti),bfrag(1,j)-1
-
- else
-
- itk=itype(bfrag(3,j))
- itl=itype(bfrag(4,j)-1)
-
-
- write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3,
- & 2x,a1,2x,a3,i6,3x,a1,2x,a3,i6)')
- & 'SHEET',2,'B',j,2,
- & restyp(itk),bfrag(3,j)-1,
- & restyp(itl),bfrag(4,j)-2,1,
- & "N",restyp(itk),bfrag(3,j)-1,
- & "O",restyp(iti),bfrag(1,j)-1
-
-
-
- endif
-
- enddo
- endif
-
- if (nss.gt.0) then
- do i=1,nss
- write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)')
- & 'SSBOND',i,'CYS',ihpb(i)-1-nres,
- & 'CYS',jhpb(i)-1-nres
- enddo
- endif
-
- iatom=0
- do i=nnt,nct
- ires=i-nnt+1
- iatom=iatom+1
- ica(i)=iatom
- iti=itype(i)
- write (iunit,10) iatom,restyp(iti),ires,(c(j,i),j=1,3),vtot(i)
- if (iti.ne.10) then
- iatom=iatom+1
- write (iunit,20) iatom,restyp(iti),ires,(c(j,nres+i),j=1,3),
- & vtot(i+nres)
- endif
- enddo
- write (iunit,'(a)') 'TER'
- do i=nnt,nct-1
- if (itype(i).eq.10) then
- write (iunit,30) ica(i),ica(i+1)
- else
- write (iunit,30) ica(i),ica(i+1),ica(i)+1
- endif
- enddo
- if (itype(nct).ne.10) then
- write (iunit,30) ica(nct),ica(nct)+1
- endif
- do i=1,nss
- write (iunit,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
- enddo
- write (iunit,'(a6)') 'ENDMDL'
- 10 FORMAT ('ATOM',I7,' CA ',A3,I6,4X,3F8.3,f15.3)
- 20 FORMAT ('ATOM',I7,' CB ',A3,I6,4X,3F8.3,f15.3)
- 30 FORMAT ('CONECT',8I5)
- return
- end
-c------------------------------------------------------------------------------
- subroutine MOL2out(etot,tytul)
-C Prints the Cartesian coordinates of the alpha-carbons in the Tripos mol2
-C format.
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.CHAIN'
- include 'COMMON.INTERACT'
- include 'COMMON.NAMES'
- include 'COMMON.IOUNITS'
- include 'COMMON.HEADER'
- include 'COMMON.SBRIDGE'
- character*50 tytul,fd
- character*3 zahl
- character*6 res_num,pom,ucase
-#ifdef AIX
- call fdate_(fd)
-#elif (defined CRAY)
- call date(fd)
-#else
- call fdate(fd)
-#endif
- write (imol2,'(a)') '#'
- write (imol2,'(a)')
- & '# Creating user name: unres'
- write (imol2,'(2a)') '# Creation time: ',
- & fd
- write (imol2,'(/a)') '\@<TRIPOS>MOLECULE'
- write (imol2,'(a)') tytul
- write (imol2,'(5i5)') nct-nnt+1,nct-nnt+nss+1,nct-nnt+nss+1,0,0
- write (imol2,'(a)') 'SMALL'
- write (imol2,'(a)') 'USER_CHARGES'
- write (imol2,'(a)') '\@<TRIPOS>ATOM'
- do i=nnt,nct
- write (zahl,'(i3)') i
- pom=ucase(restyp(itype(i)))
- res_num = pom(:3)//zahl(2:)
- write (imol2,10) i,(c(j,i),j=1,3),i,res_num,0.0
- enddo
- write (imol2,'(a)') '\@<TRIPOS>BOND'
- do i=nnt,nct-1
- write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1
- enddo
- do i=1,nss
- write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
- enddo
- write (imol2,'(a)') '\@<TRIPOS>SUBSTRUCTURE'
- do i=nnt,nct
- write (zahl,'(i3)') i
- pom = ucase(restyp(itype(i)))
- res_num = pom(:3)//zahl(2:)
- write (imol2,30) i-nnt+1,res_num,i-nnt+1,0
- enddo
- 10 FORMAT (I7,' CA ',3F10.4,' C.3',I8,1X,A,F11.4,' ****')
- 30 FORMAT (I7,1x,A,I14,' RESIDUE',I13,' **** ****')
- return
- end
-c------------------------------------------------------------------------
- subroutine intout
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.IOUNITS'
- include 'COMMON.CHAIN'
- include 'COMMON.VAR'
- include 'COMMON.LOCAL'
- include 'COMMON.INTERACT'
- include 'COMMON.NAMES'
- include 'COMMON.GEO'
- write (iout,'(/a)') 'Geometry of the virtual chain.'
- write (iout,'(7a)') ' Res ',' d',' Theta',
- & ' Gamma',' Dsc',' Alpha',' Beta '
- do i=1,nres
- iti=itype(i)
- write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i),
- & rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),rad2deg*alph(i),
- & rad2deg*omeg(i)
- enddo
- return
- end
-c---------------------------------------------------------------------------
- subroutine briefout(it,ener)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.IOUNITS'
- include 'COMMON.CHAIN'
- include 'COMMON.VAR'
- include 'COMMON.LOCAL'
- include 'COMMON.INTERACT'
- include 'COMMON.NAMES'
- include 'COMMON.GEO'
- include 'COMMON.SBRIDGE'
-c print '(a,i5)',intname,igeom
-#if defined(AIX) || defined(PGI)
- open (igeom,file=intname,position='append')
-#else
- open (igeom,file=intname,access='append')
-#endif
- IF (NSS.LE.9) THEN
- WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,NSS)
- ELSE
- WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,9)
- WRITE (igeom,190) (IHPB(I),JHPB(I),I=10,NSS)
- ENDIF
-c IF (nvar.gt.nphi) WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
- WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
- WRITE (igeom,200) (RAD2DEG*PHI(I),I=4,NRES)
-c if (nvar.gt.nphi+ntheta) then
- write (igeom,200) (rad2deg*alph(i),i=2,nres-1)
- write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
-c endif
- close(igeom)
- 180 format (I5,F12.3,I2,9(1X,2I3))
- 190 format (3X,11(1X,2I3))
- 200 format (8F10.4)
- return
- end
-#ifdef WINIFL
- subroutine fdate(fd)
- character*32 fd
- write(fd,'(32x)')
- return
- end
-#endif
-c-----------------------------------------------------------------
- subroutine statout(itime)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.CONTROL'
- include 'COMMON.CHAIN'
- include 'COMMON.INTERACT'
- include 'COMMON.NAMES'
- include 'COMMON.IOUNITS'
- include 'COMMON.HEADER'
- include 'COMMON.SBRIDGE'
- include 'COMMON.DISTFIT'
- include 'COMMON.MD_'
-c include 'COMMON.REMD'
- include 'COMMON.SETUP'
- integer itime
- double precision energia(0:n_ene)
- double precision gyrate
- external gyrate
- common /gucio/ cm
- character*256 line1,line2
- character*4 format1,format2
- character*30 format
-#ifdef AIX
- if(itime.eq.0) then
- open(istat,file=statname,position="append")
- endif
-#else
-#ifdef PGI
- open(istat,file=statname,position="append")
-#else
- open(istat,file=statname,access="append")
-#endif
-#endif
- if (refstr) then
-c call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
- write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
- & itime,totT,EK,potE,totE,
- & rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
- format1="a133"
- else
- write (line1,'(i10,f15.2,7f12.3,i5,$)')
- & itime,totT,EK,potE,totE,
- & amax,kinetic_T,t_bath,gyrate(),me
- format1="a114"
- endif
- if(usampl.and.totT.gt.eq_time) then
- write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,
- & (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),
- & (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
- write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
- & +21*nfrag_back
- elseif(hremd.gt.0) then
- write(line2,'(i5)') iset
- format2="a005"
- else
- format2="a001"
- line2=' '
- endif
- if (print_compon) then
- write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
- & ",20f12.3)"
- write (istat,format) line1,line2,
- & (potEcomp(print_order(i)),i=1,nprint_ene)
- else
- write(format,'(a1,a4,a1,a4,a1)') "(",format1,",",format2,")"
- write (istat,format) line1,line2
- endif
-#if defined(AIX)
- call flush(istat)
-#else
- close(istat)
-#endif
- return
- end
-c---------------------------------------------------------------
- double precision function gyrate()
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.INTERACT'
- include 'COMMON.CHAIN'
- double precision cen(3),rg
-
- do j=1,3
- cen(j)=0.0d0
- enddo
-
- do i=nnt,nct
- do j=1,3
- cen(j)=cen(j)+c(j,i)
- enddo
- enddo
- do j=1,3
- cen(j)=cen(j)/dble(nct-nnt+1)
- enddo
- rg = 0.0d0
- do i = nnt, nct
- do j=1,3
- rg = rg + (c(j,i)-cen(j))**2
- enddo
- end do
- gyrate = sqrt(rg/dble(nct-nnt+1))
- return
- end
-
projects / unres.git / blobdiff