1 subroutine pdbout(etot,rmsd,tytul)
2 implicit real*8 (a-h,o-z)
4 include 'COMMON.CONTROL'
6 include 'COMMON.INTERACT'
8 include 'COMMON.IOUNITS'
9 include 'COMMON.HEADER'
10 include 'COMMON.SBRIDGE'
11 include 'COMMON.TEMPFAC'
14 write (ipdb,'(3a,1pe15.5,a,0pf6.2)') 'REMARK ',tytul(:20),
15 & ' ENERGY ',etot,' RMS ',rmsd
22 write (ipdb,10) iatom,restyp(iti),ires,(c(j,i),j=1,3),1.0d0,
24 if (.not. caonly .and. iti.ne.10) then
26 write (ipdb,20) iatom,restyp(iti),ires,(c(j,nres+i),j=1,3),
30 write (ipdb,'(a)') 'TER'
33 write (ipdb,30) ica(i),ica(i+1)
37 if (itype(i).eq.10) then
38 write (ipdb,30) ica(i),ica(i+1)
40 write (ipdb,30) ica(i),ica(i+1),ica(i)+1
43 write (ipdb,30) ica(i),ica(i)+1
45 if (.not. caonly .and. itype(nct).ne.10) then
46 write (ipdb,30) ica(nct),ica(nct)+1
49 write (ipdb,30) ica(ihpb(i))+1,ica(jhpb(i))+1
51 write (ipdb,'(a6)') 'ENDMDL'
52 10 FORMAT ('ATOM',I7,' CA ',A3,I6,4X,3F8.3,f6.2,f6.2)
53 20 FORMAT ('ATOM',I7,' CB ',A3,I6,4X,3F8.3,f6.2,f6.2)
54 30 FORMAT ('CONECT',8I5)
57 c------------------------------------------------------------------------------
58 subroutine MOL2out(etot,tytul)
59 C Prints the Cartesian coordinates of the alpha-carbons in the Tripos mol2
61 implicit real*8 (a-h,o-z)
63 include 'COMMON.CHAIN'
64 include 'COMMON.INTERACT'
65 include 'COMMON.NAMES'
66 include 'COMMON.IOUNITS'
67 include 'COMMON.HEADER'
68 include 'COMMON.SBRIDGE'
71 character*6 res_num,pom,ucase
77 write (imol2,'(a)') '#'
79 & '# Creating user name: unres'
80 write (imol2,'(2a)') '# Creation time: ',
82 write (imol2,'(/a)') '@<TRIPOS>MOLECULE'
83 write (imol2,'(a)') tytul
84 write (imol2,'(5i5)') nct-nnt+1,nct-nnt+nss,nct-nnt+1,0,0
85 write (imol2,'(a)') 'SMALL'
86 write (imol2,'(a)') 'USER_CHARGES'
87 write (imol2,'(a)') '@<TRIPOS>ATOM'
90 pom=ucase(restyp(itype(i)))
91 c res_num = pom(:3)//liczba(2:)
92 write (imol2,10) i-nnt+1,(c(j,i),j=1,3),i-nnt+1,pom,0.0
94 write (imol2,'(a)') '@<TRIPOS>BOND'
96 write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1
99 write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
101 write (imol2,'(a)') '@<TRIPOS>SUBSTRUCTURE'
103 write (liczba,'(i4)') i
104 pom = ucase(restyp(itype(i)))
105 c res_num = pom(:3)//liczba(2:)
106 write (imol2,30) i-nnt+1,pom,i-nnt+1,0
108 10 FORMAT (I7,' CA ',3F10.4,' C.3',I8,1X,A,F11.4,' ****')
109 30 FORMAT (I7,1x,A,I14,' RESIDUE',I13,' **** ****')
112 c------------------------------------------------------------------------
114 implicit real*8 (a-h,o-z)
116 include 'COMMON.IOUNITS'
117 include 'COMMON.CHAIN'
119 include 'COMMON.LOCAL'
120 include 'COMMON.INTERACT'
121 include 'COMMON.NAMES'
123 write (iout,'(/a)') 'Geometry of the virtual chain.'
124 write (iout,'(6a)') ' Res ',' Theta',' Phi',
125 & ' Dsc',' Alpha',' Omega'
128 write (iout,'(a3,i4,5f10.3)') restyp(iti),i,rad2deg*theta(i),
129 & rad2deg*phi(i),dsc(iti),rad2deg*alph(i),rad2deg*omeg(i)
133 c---------------------------------------------------------------------------
134 subroutine briefout(it,klasa,ener,free,nss,ihpb,jhpb,plik)
135 implicit real*8 (a-h,o-z)
137 include 'COMMON.IOUNITS'
138 include 'COMMON.CHAIN'
140 include 'COMMON.LOCAL'
141 include 'COMMON.INTERACT'
142 include 'COMMON.NAMES'
144 dimension ihpb(maxss),jhpb(maxss)
146 c print '(a,i5)',intname,igeom
148 open (igeom,file=plik,position='append')
150 open (igeom,file=plik,position='append')
153 WRITE (igeom,180) IT,ENER,free,NSS,(IHPB(I),JHPB(I),I=1,NSS)
155 WRITE (igeom,180) IT,ENER,free,NSS,(IHPB(I),JHPB(I),I=1,8)
157 WRITE (igeom,190) (IHPB(I),JHPB(I),I=9,NSS)
159 write (igeom,'(i10)') klasa
160 c IF (nvar.gt.nphi) WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
161 WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
162 WRITE (igeom,200) (RAD2DEG*PHI(I),I=4,NRES)
163 c if (nvar.gt.nphi+ntheta) then
164 write (igeom,200) (rad2deg*alph(i),i=2,nres-1)
165 write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
168 180 format (I5,2F12.3,I2,$,8(1X,2I3,$))
169 190 format (3X,11(1X,2I3,$))
173 c---------------------------------------------------------------------------
174 subroutine cartout(igr,i,etot,free,rmsd,plik)
175 implicit real*8 (a-h,o-z)
177 include 'sizesclu.dat'
178 include 'COMMON.IOUNITS'
179 include 'COMMON.CHAIN'
181 include 'COMMON.LOCAL'
182 include 'COMMON.INTERACT'
183 include 'COMMON.NAMES'
185 include 'COMMON.CLUSTER'
187 open (igeom,file=plik,position='append')
188 write (igeom,'(2e15.5,f10.5,$)') etot,free,rmsd
189 write (igeom,'(i4,$)')
190 & nss_all(i),(ihpb_all(j,i),jhpb_all(j,i),j=1,nss_all(i))
191 write (igeom,'(i10)') iscore(i)
192 write (igeom,'(8f10.5)')
193 & ((allcart(k,j,i),k=1,3),j=1,nres),
194 & ((allcart(k,j+nres,i),k=1,3),j=nnt,nct)