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'
13 character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
15 write (ipdb,'(3a,1pe15.5,a,0pf7.2)') 'REMARK ',tytul(:20),
16 & ' ENERGY ',etot,' RMS ',rmsd
23 if (iti.eq.ntyp1) then
25 if (iti_prev.ne.ntyp1) then
26 write (ipdb,'(a)') 'TER'
33 write (ipdb,10) iatom,restyp(iti),chainid(ichain),
34 & ires,(c(j,i),j=1,3),1.0d0,tempfac(1,i)
37 write (ipdb,20) iatom,restyp(iti),chainid(ichain),
38 & ires,(c(j,nres+i),j=1,3),1.0d0,tempfac(2,i)
43 write (ipdb,'(a)') 'TER'
45 if (itype(i).eq.ntyp1) cycle
46 if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
47 write (ipdb,30) ica(i),ica(i+1)
48 else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
49 write (ipdb,30) ica(i),ica(i+1),ica(i)+1
50 else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
51 write (ipdb,30) ica(i),ica(i)+1
54 if (itype(nct).ne.10) then
55 write (ipdb,30) ica(nct),ica(nct)+1
58 write (ipdb,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
60 write (ipdb,'(a6)') 'ENDMDL'
61 10 FORMAT ('ATOM',I7,' CA ',A3,1X,A1,I4,4X,3F8.3,2f6.2)
62 20 FORMAT ('ATOM',I7,' CB ',A3,1X,A1,I4,4X,3F8.3,2f6.2)
63 30 FORMAT ('CONECT',8I5)
66 c------------------------------------------------------------------------------
67 subroutine MOL2out(etot,tytul)
68 C Prints the Cartesian coordinates of the alpha-carbons in the Tripos mol2
70 implicit real*8 (a-h,o-z)
72 include 'COMMON.CHAIN'
73 include 'COMMON.INTERACT'
74 include 'COMMON.NAMES'
75 include 'COMMON.IOUNITS'
76 include 'COMMON.HEADER'
77 include 'COMMON.SBRIDGE'
80 character*6 res_num,pom,ucase
86 write (imol2,'(a)') '#'
88 & '# Creating user name: unres'
89 write (imol2,'(2a)') '# Creation time: ',
91 write (imol2,'(/a)') '@<TRIPOS>MOLECULE'
92 write (imol2,'(a)') tytul
93 write (imol2,'(5i5)') nct-nnt+1,nct-nnt+nss,nct-nnt+1,0,0
94 write (imol2,'(a)') 'SMALL'
95 write (imol2,'(a)') 'USER_CHARGES'
96 write (imol2,'(a)') '@<TRIPOS>ATOM'
99 pom=ucase(restyp(itype(i)))
100 c res_num = pom(:3)//liczba(2:)
101 write (imol2,10) i-nnt+1,(c(j,i),j=1,3),i-nnt+1,pom,0.0
103 write (imol2,'(a)') '@<TRIPOS>BOND'
105 write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1
108 write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
110 write (imol2,'(a)') '@<TRIPOS>SUBSTRUCTURE'
112 write (liczba,'(i4)') i
113 pom = ucase(restyp(itype(i)))
114 c res_num = pom(:3)//liczba(2:)
115 write (imol2,30) i-nnt+1,pom,i-nnt+1,0
117 10 FORMAT (I7,' CA ',3F10.4,' C.3',I8,1X,A,F11.4,' ****')
118 30 FORMAT (I7,1x,A,I14,' RESIDUE',I13,' **** ****')
121 c------------------------------------------------------------------------
123 implicit real*8 (a-h,o-z)
125 include 'COMMON.IOUNITS'
126 include 'COMMON.CHAIN'
128 include 'COMMON.LOCAL'
129 include 'COMMON.INTERACT'
130 include 'COMMON.NAMES'
132 write (iout,'(/a)') 'Geometry of the virtual chain.'
133 write (iout,'(6a)') ' Res ',' Theta',' Phi',
134 & ' Dsc',' Alpha',' Omega'
137 write (iout,'(a3,i4,5f10.3)') restyp(iti),i,rad2deg*theta(i),
138 & rad2deg*phi(i),dsc(iti),rad2deg*alph(i),rad2deg*omeg(i)
142 c---------------------------------------------------------------------------
143 subroutine briefout(it,klasa,ener,free,nss,ihpb,jhpb,plik)
144 implicit real*8 (a-h,o-z)
146 include 'COMMON.IOUNITS'
147 include 'COMMON.CHAIN'
149 include 'COMMON.LOCAL'
150 include 'COMMON.INTERACT'
151 include 'COMMON.NAMES'
153 dimension ihpb(maxss),jhpb(maxss)
155 c print '(a,i5)',intname,igeom
157 open (igeom,file=plik,position='append')
159 open (igeom,file=plik,position='append')
162 WRITE (igeom,180) IT,ENER,free,NSS,(IHPB(I),JHPB(I),I=1,NSS)
164 WRITE (igeom,180) IT,ENER,free,NSS,(IHPB(I),JHPB(I),I=1,8)
166 WRITE (igeom,190) (IHPB(I),JHPB(I),I=9,NSS)
168 write (igeom,'(i10)') klasa
169 c IF (nvar.gt.nphi) WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
170 WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
171 WRITE (igeom,200) (RAD2DEG*PHI(I),I=4,NRES)
172 c if (nvar.gt.nphi+ntheta) then
173 write (igeom,200) (rad2deg*alph(i),i=2,nres-1)
174 write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
177 180 format (I5,2F12.3,I2,$,8(1X,2I3,$))
178 190 format (3X,11(1X,2I3,$))
182 c---------------------------------------------------------------------------
183 subroutine cartout(igr,i,etot,free,rmsd,plik)
184 implicit real*8 (a-h,o-z)
186 include 'sizesclu.dat'
187 include 'COMMON.IOUNITS'
188 include 'COMMON.CHAIN'
190 include 'COMMON.LOCAL'
191 include 'COMMON.INTERACT'
192 include 'COMMON.NAMES'
194 include 'COMMON.CLUSTER'
196 open (igeom,file=plik,position='append')
197 write (igeom,'(2e15.5,f10.5,$)') etot,free,rmsd
198 write (igeom,'(i4,$)')
199 & nss_all(i),(ihpb_all(j,i),jhpb_all(j,i),j=1,nss_all(i))
200 write (igeom,'(i10)') iscore(i)
201 write (igeom,'(8f10.5)')
202 & ((allcart(k,j,i),k=1,3),j=1,nres),
203 & ((allcart(k,j+nres,i),k=1,3),j=nnt,nct)