1 subroutine pdbout(etot,tytul)
2 implicit real*8 (a-h,o-z)
4 include 'DIMENSIONS.ZSCOPT'
6 include 'COMMON.INTERACT'
8 include 'COMMON.IOUNITS'
9 include 'COMMON.HEADER'
10 include 'COMMON.SBRIDGE'
13 write (ipdb,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
20 write (ipdb,10) iatom,restyp(iti),ires,(c(j,i),j=1,3)
23 write (ipdb,20) iatom,restyp(iti),ires,(c(j,nres+i),j=1,3)
26 write (ipdb,'(a)') 'TER'
28 if (itype(i).eq.10) then
29 write (ipdb,30) ica(i),ica(i+1)
31 write (ipdb,30) ica(i),ica(i+1),ica(i)+1
34 if (itype(nct).ne.10) then
35 write (ipdb,30) ica(nct),ica(nct)+1
38 write (ipdb,30) ica(ihpb(i))+1,ica(jhpb(i))+1
40 10 FORMAT ('ATOM',I7,' CA ',A3,I6,4X,3F8.3)
41 20 FORMAT ('ATOM',I7,' CB ',A3,I6,4X,3F8.3)
42 30 FORMAT ('CONECT',8I5)
45 c------------------------------------------------------------------------------
46 subroutine MOL2out(etot,tytul)
47 C Prints the Cartesian coordinates of the alpha-carbons in the Tripos mol2
49 implicit real*8 (a-h,o-z)
51 include 'DIMENSIONS.ZSCOPT'
52 include 'COMMON.CHAIN'
53 include 'COMMON.INTERACT'
54 include 'COMMON.NAMES'
55 include 'COMMON.IOUNITS'
56 include 'COMMON.HEADER'
57 include 'COMMON.SBRIDGE'
60 character*6 res_num,pom,ucase
66 write (imol2,'(a)') '#'
68 & '# Creating user name: unres'
69 write (imol2,'(2a)') '# Creation time: ',
71 write (imol2,'(/a)') '\@<TRIPOS>MOLECULE'
72 write (imol2,'(a)') tytul
73 write (imol2,'(5i5)') nct-nnt+1,nct-nnt+nss+1,nct-nnt+nss+1,0,0
74 write (imol2,'(a)') 'SMALL'
75 write (imol2,'(a)') 'USER_CHARGES'
76 write (imol2,'(a)') '\@<TRIPOS>ATOM'
79 pom=ucase(restyp(itype(i)))
80 res_num = pom(:3)//liczba(2:)
81 write (imol2,10) i,(c(j,i),j=1,3),i,res_num,0.0
83 write (imol2,'(a)') '\@<TRIPOS>BOND'
85 write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1
88 write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
90 write (imol2,'(a)') '\@<TRIPOS>SUBSTRUCTURE'
93 pom = ucase(restyp(itype(i)))
94 res_num = pom(:3)//liczba(2:)
95 write (imol2,30) i-nnt+1,res_num,i-nnt+1,0
97 10 FORMAT (I7,' CA ',3F10.4,' C.3',I8,1X,A,F11.4,' ****')
98 30 FORMAT (I7,1x,A,I14,' RESIDUE',I13,' **** ****')
101 c------------------------------------------------------------------------
103 implicit real*8 (a-h,o-z)
105 include 'DIMENSIONS.ZSCOPT'
106 include 'COMMON.IOUNITS'
107 include 'COMMON.CHAIN'
109 include 'COMMON.LOCAL'
110 include 'COMMON.INTERACT'
111 include 'COMMON.NAMES'
113 write (iout,'(/a)') 'Geometry of the virtual chain.'
114 write (iout,'(6a)') ' Res ',' Theta',' Phi',
115 & ' Dsc',' Alpha',' Omega'
118 write (iout,'(a3,i4,5f10.3)') restyp(iti),i,rad2deg*theta(i),
119 & rad2deg*phi(i),dsc(iti),rad2deg*alph(i),rad2deg*omeg(i)
123 c---------------------------------------------------------------------------
124 subroutine briefout(it,ener)
125 implicit real*8 (a-h,o-z)
127 include 'DIMENSIONS.ZSCOPT'
128 include 'COMMON.IOUNITS'
129 include 'COMMON.CHAIN'
131 include 'COMMON.LOCAL'
132 include 'COMMON.INTERACT'
133 include 'COMMON.NAMES'
135 include 'COMMON.SBRIDGE'
136 print '(a,i5)',intname,igeom
137 #if defined(AIX) || defined(PGI)
138 open (igeom,file=intname,position='append')
140 open (igeom,file=intname,access='append')
143 WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,NSS)
145 WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,9)
146 WRITE (igeom,190) (IHPB(I),JHPB(I),I=10,NSS)
148 c IF (nvar.gt.nphi) WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
149 WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
150 WRITE (igeom,200) (RAD2DEG*PHI(I),I=4,NRES)
151 c if (nvar.gt.nphi+ntheta) then
152 write (igeom,200) (rad2deg*alph(i),i=2,nres-1)
153 write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
156 180 format (I5,F12.3,I2,9(1X,2I3))
157 190 format (3X,11(1X,2I3))