--- /dev/null
+ 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
+ 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
+ do i=nnt,nct
+ ires=i-nnt+1
+ iatom=iatom+1
+ ica(i)=iatom
+ iti=itype(i)
+ write (ipdb,10) iatom,restyp(iti),ires,(c(j,i),j=1,3)
+ if (iti.ne.10) then
+ iatom=iatom+1
+ write (ipdb,20) iatom,restyp(iti),ires,(c(j,nres+i),j=1,3)
+ endif
+ enddo
+ write (ipdb,'(a)') 'TER'
+ do i=nnt,nct-1
+ if (itype(i).eq.10) then
+ write (ipdb,30) ica(i),ica(i+1)
+ else
+ write (ipdb,30) ica(i),ica(i+1),ica(i)+1
+ endif
+ enddo
+ if (itype(nct).ne.10) then
+ write (ipdb,30) ica(nct),ica(nct)+1
+ endif
+ do i=1,nss
+ write (ipdb,30) ica(ihpb(i))+1,ica(jhpb(i))+1
+ enddo
+ write (ipdb,'(a)') "END"
+ 10 FORMAT ('ATOM',I7,' CA ',A3,I6,4X,3F8.3)
+ 20 FORMAT ('ATOM',I7,' CB ',A3,I6,4X,3F8.3)
+ 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)') '\@<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 (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)') '\@<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 (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
+ 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
projects / unres.git / blobdiff