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(26) /'A','B','C','D','E','F','G','H','I','J',
14 & 'K','L','M','N','O','P','Q','R','S','T','U','V','W','X','Y','Z'/
16 write (ipdb,'(3a,1pe15.5,a,0pf7.2)') 'REMARK ',tytul(:20),
17 & ' ENERGY ',etot,' RMS ',rmsd
23 if (iti.eq.ntyp1) then
26 write (ipdb,'(a)') 'TER'
31 write (ipdb,10) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
32 & ires,(c(j,i),j=1,3),1.0d0,tempfac(1,i)
35 write (ipdb,20) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
36 & ires,(c(j,nres+i),j=1,3),1.0d0,tempfac(2,i)
40 write (ipdb,'(a)') 'TER'
42 if (itype(i).eq.ntyp1) cycle
43 if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
44 write (ipdb,30) ica(i),ica(i+1)
45 else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
46 write (ipdb,30) ica(i),ica(i+1),ica(i)+1
47 else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
48 write (ipdb,30) ica(i),ica(i)+1
51 if (itype(nct).ne.10) then
52 write (ipdb,30) ica(nct),ica(nct)+1
55 write (ipdb,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
57 write (ipdb,'(a6)') 'ENDMDL'
58 10 FORMAT ('ATOM',I7,' CA ',A3,1X,A1,I4,4X,3F8.3,2f6.2)
59 20 FORMAT ('ATOM',I7,' CB ',A3,1X,A1,I4,4X,3F8.3,2f6.2)
60 30 FORMAT ('CONECT',8I5)
63 c------------------------------------------------------------------------------
64 subroutine MOL2out(etot,tytul)
65 C Prints the Cartesian coordinates of the alpha-carbons in the Tripos mol2
67 implicit real*8 (a-h,o-z)
69 include 'COMMON.CHAIN'
70 include 'COMMON.INTERACT'
71 include 'COMMON.NAMES'
72 include 'COMMON.IOUNITS'
73 include 'COMMON.HEADER'
74 include 'COMMON.SBRIDGE'
77 character*6 res_num,pom,ucase
83 write (imol2,'(a)') '#'
85 & '# Creating user name: unres'
86 write (imol2,'(2a)') '# Creation time: ',
88 write (imol2,'(/a)') '@<TRIPOS>MOLECULE'
89 write (imol2,'(a)') tytul
90 write (imol2,'(5i5)') nct-nnt+1,nct-nnt+nss,nct-nnt+1,0,0
91 write (imol2,'(a)') 'SMALL'
92 write (imol2,'(a)') 'USER_CHARGES'
93 write (imol2,'(a)') '@<TRIPOS>ATOM'
96 pom=ucase(restyp(itype(i)))
97 c res_num = pom(:3)//liczba(2:)
98 write (imol2,10) i-nnt+1,(c(j,i),j=1,3),i-nnt+1,pom,0.0
100 write (imol2,'(a)') '@<TRIPOS>BOND'
102 write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1
105 write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
107 write (imol2,'(a)') '@<TRIPOS>SUBSTRUCTURE'
109 write (liczba,'(i4)') i
110 pom = ucase(restyp(itype(i)))
111 c res_num = pom(:3)//liczba(2:)
112 write (imol2,30) i-nnt+1,pom,i-nnt+1,0
114 10 FORMAT (I7,' CA ',3F10.4,' C.3',I8,1X,A,F11.4,' ****')
115 30 FORMAT (I7,1x,A,I14,' RESIDUE',I13,' **** ****')
118 c------------------------------------------------------------------------
120 implicit real*8 (a-h,o-z)
122 include 'COMMON.IOUNITS'
123 include 'COMMON.CHAIN'
125 include 'COMMON.LOCAL'
126 include 'COMMON.INTERACT'
127 include 'COMMON.NAMES'
129 write (iout,'(/a)') 'Geometry of the virtual chain.'
130 write (iout,'(6a)') ' Res ',' Theta',' Phi',
131 & ' Dsc',' Alpha',' Omega'
134 write (iout,'(a3,i4,5f10.3)') restyp(iti),i,rad2deg*theta(i),
135 & rad2deg*phi(i),dsc(iti),rad2deg*alph(i),rad2deg*omeg(i)
139 c---------------------------------------------------------------------------
140 subroutine briefout(it,klasa,ener,free,nss,ihpb,jhpb,plik)
141 implicit real*8 (a-h,o-z)
143 include 'COMMON.IOUNITS'
144 include 'COMMON.CHAIN'
146 include 'COMMON.LOCAL'
147 include 'COMMON.INTERACT'
148 include 'COMMON.NAMES'
150 dimension ihpb(maxss),jhpb(maxss)
152 c print '(a,i5)',intname,igeom
154 open (igeom,file=plik,position='append')
156 open (igeom,file=plik,position='append')
159 WRITE (igeom,180) IT,ENER,free,NSS,(IHPB(I),JHPB(I),I=1,NSS)
161 WRITE (igeom,180) IT,ENER,free,NSS,(IHPB(I),JHPB(I),I=1,8)
163 WRITE (igeom,190) (IHPB(I),JHPB(I),I=9,NSS)
165 write (igeom,'(i10)') klasa
166 c IF (nvar.gt.nphi) WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
167 WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
168 WRITE (igeom,200) (RAD2DEG*PHI(I),I=4,NRES)
169 c if (nvar.gt.nphi+ntheta) then
170 write (igeom,200) (rad2deg*alph(i),i=2,nres-1)
171 write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
174 180 format (I5,2F12.3,I2,$,8(1X,2I3,$))
175 190 format (3X,11(1X,2I3,$))
179 c---------------------------------------------------------------------------
180 subroutine cartout(igr,i,etot,free,rmsd,plik)
181 implicit real*8 (a-h,o-z)
183 include 'sizesclu.dat'
184 include 'COMMON.IOUNITS'
185 include 'COMMON.CHAIN'
187 include 'COMMON.LOCAL'
188 include 'COMMON.INTERACT'
189 include 'COMMON.NAMES'
191 include 'COMMON.CLUSTER'
193 open (igeom,file=plik,position='append')
194 write (igeom,'(2e15.5,f10.5,$)') etot,free,rmsd
195 write (igeom,'(i4,$)')
196 & nss_all(i),(ihpb_all(j,i),jhpb_all(j,i),j=1,nss_all(i))
197 write (igeom,'(i10)') iscore(i)
198 write (igeom,'(8f10.5)')
199 & ((allcart(k,j,i),k=1,3),j=1,nres),
200 & ((allcart(k,j+nres,i),k=1,3),j=nnt,nct)