subroutine pdbout(ii,temp,efree,etot,entropy,rmsdev) implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' include 'COMMON.CHAIN' include 'COMMON.INTERACT' include 'COMMON.NAMES' include 'COMMON.IOUNITS' include 'COMMON.HEADER' include 'COMMON.SBRIDGE' character*50 tytul character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/ dimension ica(maxres) write(ipdb,'("REMARK CONF",i8," TEMPERATURE",f7.1," RMS",0pf7.2)') & ii,temp,rmsdev write (ipdb,'("REMARK DIMENSIONLESS FREE ENERGY",1pe15.5)') & efree write (ipdb,'("REMARK ENERGY",1pe15.5," ENTROPY",1pe15.5)') & etot,entropy iatom=0 ichain=1 ires=0 do i=nnt,nct iti=itype(i) if (iti.eq.ntyp1) then ichain=ichain+1 ires=0 write (ipdb,'(a)') 'TER' else ires=ires+1 iatom=iatom+1 ica(i)=iatom write (ipdb,10) iatom,restyp(iti),chainid(ichain), & ires,(c(j,i),j=1,3) if (iti.ne.10) then iatom=iatom+1 write (ipdb,20) iatom,restyp(iti),chainid(ichain), & ires,(c(j,nres+i),j=1,3) endif endif enddo write (ipdb,'(a)') 'TER' do i=nnt,nct-1 if (itype(i).eq.ntyp1) cycle if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then write (ipdb,30) ica(i),ica(i+1) else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then write (ipdb,30) ica(i),ica(i+1),ica(i)+1 else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then write (ipdb,30) ica(i),ica(i)+1 endif enddo if (itype(nct).ne.10) then write (ipdb,30) ica(nct),ica(nct)+1 endif do i=1,nss if (dyn_ss) then write (iunit,30) ica(idssb(i))+1,ica(jdssb(i))+1 else write (ipdb,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1 endif enddo write (ipdb,'(a6)') 'ENDMDL' 10 FORMAT ('ATOM',I7,' CA ',A3,1X,A1,I4,4X,3F8.3,f15.3) 20 FORMAT ('ATOM',I7,' CB ',A3,1X,A1,I4,4X,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 'DIMENSIONS.ZSCOPT' include 'COMMON.CHAIN' include 'COMMON.INTERACT' include 'COMMON.NAMES' include 'COMMON.IOUNITS' include 'COMMON.HEADER' include 'COMMON.SBRIDGE' character*32 tytul,fd character*3 liczba character*6 res_num,pom,ucase #ifdef AIX call fdate_(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)') '\@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)') '\@ATOM' do i=nnt,nct write (liczba,*) i pom=ucase(restyp(itype(i))) res_num = pom(:3)//liczba(2:) write (imol2,10) i,(c(j,i),j=1,3),i,res_num,0.0 enddo write (imol2,'(a)') '\@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 C write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1 if (dyn_ss) then write(imol2,'(a6,i4,1x,a3,i7,4x,a3,i7)') & 'SSBOND',i,'CYS',ihpb(i)-1-nres, & 'CYS',jhpb(i)-1-nres C & 'SSBOND',i,'CYS',idssb(i)-nnt+1, C & 'CYS',jdssb(i)-nnt+1 else write(imol2,'(a6,i4,1x,a3,i7,4x,a3,i7)') & 'SSBOND',i,'CYS',ihpb(i)-nnt+1-nres, & 'CYS',jhpb(i)-nnt+1-nres endif enddo write (imol2,'(a)') '\@SUBSTRUCTURE' do i=nnt,nct write (liczba,*) i pom = ucase(restyp(itype(i))) res_num = pom(:3)//liczba(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 'DIMENSIONS.ZSCOPT' 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 ',' Dpep',' Theta', & ' Phi',' Dsc',' Alpha',' Omega' do i=1,nres iti=itype(i) write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i+1), & 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 'DIMENSIONS.ZSCOPT' include 'COMMON.IOUNITS' include 'COMMON.CHAIN' include 'COMMON.VAR' include 'COMMON.LOCAL' include 'COMMON.INTERACT' include 'COMMON.NAMES' include 'COMMON.GEO' include 'COMMON.SBRIDGE' print '(a,i5)',intname,igeom #if defined(AIX) || defined(PGI) open (igeom,file=intname,position='append') #else open (igeom,file=intname,access='append') #endif iii=igeom igeom=iout 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