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 character*1 chainid(32) /'A','B','C','D','E','F','G','H','I','J',
15 & 'K','L','M','N','O','P','Q','R','S','T','U','V','W','X','Y','Z',
16 & '1','2','3','4','5','6'/
17 write (ipdb,'(3a,1pe15.5,a,0pf7.2)') 'REMARK ',tytul(:20),
18 & ' ENERGY ',etot,' RMS ',rmsd
20 ici=ireschain(ihpb(i)-nres)
21 icj=ireschain(jhpb(i)-nres)
22 iri=ihpb(i)-chain_border(1,ici)+1-nres
23 irj=jhpb(i)-chain_border(1,icj)+1-nres
24 c write (iout,*) ihpb(i),ici,iri,jhpb(i),icj,irj
25 write(ipdb,'(a6,i4,1x,a3,1x,a1,i5,4x,a3,1x,a1,i5,38x,f5.2)')
26 & 'SSBOND',i,'CYS',chainid(ici),iri,'CYS',chainid(icj),irj,
27 & dist(ihpb(i),jhpb(i))
35 if (iti.eq.ntyp1) then
37 if (iti_prev.ne.ntyp1) then
38 write (ipdb,'(a)') 'TER'
45 write (ipdb,10) iatom,restyp(iti),chainid(ichain),
46 & ires,(c(j,i),j=1,3),1.0d0,tempfac(1,i)
49 write (ipdb,20) iatom,restyp(iti),chainid(ichain),
50 & ires,(c(j,nres+i),j=1,3),1.0d0,tempfac(2,i)
55 write (ipdb,'(a)') 'TER'
57 if (itype(i).eq.ntyp1) cycle
58 if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
59 write (ipdb,30) ica(i),ica(i+1)
60 else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
61 write (ipdb,30) ica(i),ica(i+1),ica(i)+1
62 else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
63 write (ipdb,30) ica(i),ica(i)+1
66 if (itype(nct).ne.10) then
67 write (ipdb,30) ica(nct),ica(nct)+1
70 write (ipdb,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
72 write (ipdb,'(a6)') 'ENDMDL'
73 10 FORMAT ('ATOM',I7,' CA ',A3,1X,A1,I4,4X,3F8.3,2f6.2)
74 20 FORMAT ('ATOM',I7,' CB ',A3,1X,A1,I4,4X,3F8.3,2f6.2)
75 30 FORMAT ('CONECT',8I5)
78 c------------------------------------------------------------------------------
79 subroutine MOL2out(etot,tytul)
80 C Prints the Cartesian coordinates of the alpha-carbons in the Tripos mol2
82 implicit real*8 (a-h,o-z)
84 include 'COMMON.CHAIN'
85 include 'COMMON.INTERACT'
86 include 'COMMON.NAMES'
87 include 'COMMON.IOUNITS'
88 include 'COMMON.HEADER'
89 include 'COMMON.SBRIDGE'
92 character*6 res_num,pom,ucase
98 write (imol2,'(a)') '#'
100 & '# Creating user name: unres'
101 write (imol2,'(2a)') '# Creation time: ',
103 write (imol2,'(/a)') '@<TRIPOS>MOLECULE'
104 write (imol2,'(a)') tytul
105 write (imol2,'(5i5)') nct-nnt+1,nct-nnt+nss,nct-nnt+1,0,0
106 write (imol2,'(a)') 'SMALL'
107 write (imol2,'(a)') 'USER_CHARGES'
108 write (imol2,'(a)') '@<TRIPOS>ATOM'
111 pom=ucase(restyp(itype(i)))
112 c res_num = pom(:3)//liczba(2:)
113 write (imol2,10) i-nnt+1,(c(j,i),j=1,3),i-nnt+1,pom,0.0
115 write (imol2,'(a)') '@<TRIPOS>BOND'
117 write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1
120 write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
122 write (imol2,'(a)') '@<TRIPOS>SUBSTRUCTURE'
124 write (liczba,'(i4)') i
125 pom = ucase(restyp(itype(i)))
126 c res_num = pom(:3)//liczba(2:)
127 write (imol2,30) i-nnt+1,pom,i-nnt+1,0
129 10 FORMAT (I7,' CA ',3F10.4,' C.3',I8,1X,A,F11.4,' ****')
130 30 FORMAT (I7,1x,A,I14,' RESIDUE',I13,' **** ****')
133 c------------------------------------------------------------------------
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 write (iout,'(/a)') 'Geometry of the virtual chain.'
145 write (iout,'(6a)') ' Res ',' Theta',' Phi',
146 & ' Dsc',' Alpha',' Omega'
149 write (iout,'(a3,i4,5f10.3)') restyp(iti),i,rad2deg*theta(i),
150 & rad2deg*phi(i),dsc(iti),rad2deg*alph(i),rad2deg*omeg(i)
154 c---------------------------------------------------------------------------
155 subroutine briefout(it,klasa,ener,free,nss,ihpb,jhpb,plik)
156 implicit real*8 (a-h,o-z)
158 include 'COMMON.IOUNITS'
159 include 'COMMON.CHAIN'
161 include 'COMMON.LOCAL'
162 include 'COMMON.INTERACT'
163 include 'COMMON.NAMES'
165 dimension ihpb(maxss),jhpb(maxss)
167 c print '(a,i5)',intname,igeom
169 open (igeom,file=plik,position='append')
171 open (igeom,file=plik,position='append')
174 WRITE (igeom,180) IT,ENER,free,NSS,(IHPB(I),JHPB(I),I=1,NSS)
176 WRITE (igeom,180) IT,ENER,free,NSS,(IHPB(I),JHPB(I),I=1,8)
178 WRITE (igeom,190) (IHPB(I),JHPB(I),I=9,NSS)
180 write (igeom,'(i10)') klasa
181 c IF (nvar.gt.nphi) WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
182 WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
183 WRITE (igeom,200) (RAD2DEG*PHI(I),I=4,NRES)
184 c if (nvar.gt.nphi+ntheta) then
185 write (igeom,200) (rad2deg*alph(i),i=2,nres-1)
186 write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
189 180 format (I5,2F12.3,I2,$,8(1X,2I3,$))
190 190 format (3X,11(1X,2I3,$))
194 c---------------------------------------------------------------------------
195 subroutine cartout(igr,i,etot,free,rmsd,plik)
196 implicit real*8 (a-h,o-z)
198 include 'sizesclu.dat'
199 include 'COMMON.IOUNITS'
200 include 'COMMON.CHAIN'
202 include 'COMMON.LOCAL'
203 include 'COMMON.INTERACT'
204 include 'COMMON.NAMES'
206 include 'COMMON.CLUSTER'
208 open (igeom,file=plik,position='append')
209 write (igeom,'(2e15.5,f10.5,$)') etot,free,rmsd
210 write (igeom,'(i4,$)')
211 & nss_all(i),(ihpb_all(j,i),jhpb_all(j,i),j=1,nss_all(i))
212 write (igeom,'(i10)') iscore(i)
213 write (igeom,'(8f10.5)')
214 & ((allcart(k,j,i),k=1,3),j=1,nres),
215 & ((allcart(k,j+nres,i),k=1,3),j=nnt,nct)