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
21 if (iti.eq.ntyp1) then
23 write (ipdb,'(a)') 'TER'
28 write (ipdb,10) iatom,restyp(iti),chainid(nres_chain(i)),
29 & ires,(c(j,i),j=1,3),1.0d0,tempfac(1,i)
32 write (ipdb,20) iatom,restyp(iti),chainid(nres_chain(i)),
33 & ires,(c(j,nres+i),j=1,3),1.0d0,tempfac(2,i)
37 write (ipdb,'(a)') 'TER'
39 if (itype(i).eq.ntyp1) cycle
40 if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
41 write (ipdb,30) ica(i),ica(i+1)
42 else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
43 write (ipdb,30) ica(i),ica(i+1),ica(i)+1
44 else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
45 write (ipdb,30) ica(i),ica(i)+1
48 if (itype(nct).ne.10) then
49 write (ipdb,30) ica(nct),ica(nct)+1
52 write (ipdb,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
54 write (ipdb,'(a6)') 'ENDMDL'
55 10 FORMAT ('ATOM',I7,' CA ',A3,1X,A1,I4,4X,3F8.3,2f6.2)
56 20 FORMAT ('ATOM',I7,' CB ',A3,1X,A1,I4,4X,3F8.3,2f6.2)
57 30 FORMAT ('CONECT',8I5)
60 c------------------------------------------------------------------------------
61 subroutine MOL2out(etot,tytul)
62 C Prints the Cartesian coordinates of the alpha-carbons in the Tripos mol2
64 implicit real*8 (a-h,o-z)
66 include 'COMMON.CHAIN'
67 include 'COMMON.INTERACT'
68 include 'COMMON.NAMES'
69 include 'COMMON.IOUNITS'
70 include 'COMMON.HEADER'
71 include 'COMMON.SBRIDGE'
74 character*6 res_num,pom,ucase
80 write (imol2,'(a)') '#'
82 & '# Creating user name: unres'
83 write (imol2,'(2a)') '# Creation time: ',
85 write (imol2,'(/a)') '@<TRIPOS>MOLECULE'
86 write (imol2,'(a)') tytul
87 write (imol2,'(5i5)') nct-nnt+1,nct-nnt+nss,nct-nnt+1,0,0
88 write (imol2,'(a)') 'SMALL'
89 write (imol2,'(a)') 'USER_CHARGES'
90 write (imol2,'(a)') '@<TRIPOS>ATOM'
93 pom=ucase(restyp(itype(i)))
94 c res_num = pom(:3)//liczba(2:)
95 write (imol2,10) i-nnt+1,(c(j,i),j=1,3),i-nnt+1,pom,0.0
97 write (imol2,'(a)') '@<TRIPOS>BOND'
99 write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1
102 write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
104 write (imol2,'(a)') '@<TRIPOS>SUBSTRUCTURE'
106 write (liczba,'(i4)') i
107 pom = ucase(restyp(itype(i)))
108 c res_num = pom(:3)//liczba(2:)
109 write (imol2,30) i-nnt+1,pom,i-nnt+1,0
111 10 FORMAT (I7,' CA ',3F10.4,' C.3',I8,1X,A,F11.4,' ****')
112 30 FORMAT (I7,1x,A,I14,' RESIDUE',I13,' **** ****')
115 c------------------------------------------------------------------------
117 implicit real*8 (a-h,o-z)
119 include 'COMMON.IOUNITS'
120 include 'COMMON.CHAIN'
122 include 'COMMON.LOCAL'
123 include 'COMMON.INTERACT'
124 include 'COMMON.NAMES'
126 write (iout,'(/a)') 'Geometry of the virtual chain.'
127 write (iout,'(6a)') ' Res ',' Theta',' Phi',
128 & ' Dsc',' Alpha',' Omega'
131 write (iout,'(a3,i4,5f10.3)') restyp(iti),i,rad2deg*theta(i),
132 & rad2deg*phi(i),dsc(iti),rad2deg*alph(i),rad2deg*omeg(i)
136 c---------------------------------------------------------------------------
137 subroutine briefout(it,klasa,ener,free,nss,ihpb,jhpb,plik)
138 implicit real*8 (a-h,o-z)
140 include 'COMMON.IOUNITS'
141 include 'COMMON.CHAIN'
143 include 'COMMON.LOCAL'
144 include 'COMMON.INTERACT'
145 include 'COMMON.NAMES'
147 dimension ihpb(maxss),jhpb(maxss)
149 c print '(a,i5)',intname,igeom
151 open (igeom,file=plik,position='append')
153 open (igeom,file=plik,position='append')
156 WRITE (igeom,180) IT,ENER,free,NSS,(IHPB(I),JHPB(I),I=1,NSS)
158 WRITE (igeom,180) IT,ENER,free,NSS,(IHPB(I),JHPB(I),I=1,8)
160 WRITE (igeom,190) (IHPB(I),JHPB(I),I=9,NSS)
162 write (igeom,'(i10)') klasa
163 c IF (nvar.gt.nphi) WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
164 WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
165 WRITE (igeom,200) (RAD2DEG*PHI(I),I=4,NRES)
166 c if (nvar.gt.nphi+ntheta) then
167 write (igeom,200) (rad2deg*alph(i),i=2,nres-1)
168 write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
171 180 format (I5,2F12.3,I2,$,8(1X,2I3,$))
172 190 format (3X,11(1X,2I3,$))
176 c---------------------------------------------------------------------------
177 subroutine cartout(igr,i,etot,free,rmsd,plik)
178 implicit real*8 (a-h,o-z)
180 include 'sizesclu.dat'
181 include 'COMMON.IOUNITS'
182 include 'COMMON.CHAIN'
184 include 'COMMON.LOCAL'
185 include 'COMMON.INTERACT'
186 include 'COMMON.NAMES'
188 include 'COMMON.CLUSTER'
190 open (igeom,file=plik,position='append')
191 write (igeom,'(2e15.5,f10.5,$)') etot,free,rmsd
192 write (igeom,'(i4,$)')
193 & nss_all(i),(ihpb_all(j,i),jhpb_all(j,i),j=1,nss_all(i))
194 write (igeom,'(i10)') iscore(i)
195 write (igeom,'(8f10.5)')
196 & ((allcart(k,j,i),k=1,3),j=1,nres),
197 & ((allcart(k,j+nres,i),k=1,3),j=nnt,nct)