1 subroutine pdbout(ii,temp,efree,etot,entropy,rmsdev)
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,'("REMARK CONF",i8," TEMPERATURE",f7.1," RMS",0pf7.2)')
15 write (ipdb,'("REMARK DIMENSIONLESS FREE ENERGY",1pe15.5)')
17 write (ipdb,'("REMARK ENERGY",1pe15.5," ENTROPY",1pe15.5)')
25 write (ipdb,10) iatom,restyp(iti),ires,(c(j,i),j=1,3)
28 write (ipdb,20) iatom,restyp(iti),ires,(c(j,nres+i),j=1,3)
31 write (ipdb,'(a)') 'TER'
33 if (itype(i).eq.10) then
34 write (ipdb,30) ica(i),ica(i+1)
36 write (ipdb,30) ica(i),ica(i+1),ica(i)+1
39 if (itype(nct).ne.10) then
40 write (ipdb,30) ica(nct),ica(nct)+1
43 write (ipdb,30) ica(ihpb(i))+1,ica(jhpb(i))+1
45 write (ipdb,'(a)') "END"
46 10 FORMAT ('ATOM',I7,' CA ',A3,I6,4X,3F8.3)
47 20 FORMAT ('ATOM',I7,' CB ',A3,I6,4X,3F8.3)
48 30 FORMAT ('CONECT',8I5)
51 c------------------------------------------------------------------------------
52 subroutine MOL2out(etot,tytul)
53 C Prints the Cartesian coordinates of the alpha-carbons in the Tripos mol2
55 implicit real*8 (a-h,o-z)
57 include 'DIMENSIONS.ZSCOPT'
58 include 'COMMON.CHAIN'
59 include 'COMMON.INTERACT'
60 include 'COMMON.NAMES'
61 include 'COMMON.IOUNITS'
62 include 'COMMON.HEADER'
63 include 'COMMON.SBRIDGE'
66 character*6 res_num,pom,ucase
72 write (imol2,'(a)') '#'
74 & '# Creating user name: unres'
75 write (imol2,'(2a)') '# Creation time: ',
77 write (imol2,'(/a)') '\@<TRIPOS>MOLECULE'
78 write (imol2,'(a)') tytul
79 write (imol2,'(5i5)') nct-nnt+1,nct-nnt+nss+1,nct-nnt+nss+1,0,0
80 write (imol2,'(a)') 'SMALL'
81 write (imol2,'(a)') 'USER_CHARGES'
82 write (imol2,'(a)') '\@<TRIPOS>ATOM'
85 pom=ucase(restyp(itype(i)))
86 res_num = pom(:3)//liczba(2:)
87 write (imol2,10) i,(c(j,i),j=1,3),i,res_num,0.0
89 write (imol2,'(a)') '\@<TRIPOS>BOND'
91 write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1
94 write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
96 write (imol2,'(a)') '\@<TRIPOS>SUBSTRUCTURE'
99 pom = ucase(restyp(itype(i)))
100 res_num = pom(:3)//liczba(2:)
101 write (imol2,30) i-nnt+1,res_num,i-nnt+1,0
103 10 FORMAT (I7,' CA ',3F10.4,' C.3',I8,1X,A,F11.4,' ****')
104 30 FORMAT (I7,1x,A,I14,' RESIDUE',I13,' **** ****')
107 c------------------------------------------------------------------------
109 implicit real*8 (a-h,o-z)
111 include 'DIMENSIONS.ZSCOPT'
112 include 'COMMON.IOUNITS'
113 include 'COMMON.CHAIN'
115 include 'COMMON.LOCAL'
116 include 'COMMON.INTERACT'
117 include 'COMMON.NAMES'
119 write (iout,'(/a)') 'Geometry of the virtual chain.'
120 write (iout,'(7a)') ' Res ',' Dpep',' Theta',
121 & ' Phi',' Dsc',' Alpha',' Omega'
124 write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i+1),
126 & rad2deg*phi(i),vbld(nres+i),rad2deg*alph(i),rad2deg*omeg(i)
130 c---------------------------------------------------------------------------
131 subroutine briefout(it,ener)
132 implicit real*8 (a-h,o-z)
134 include 'DIMENSIONS.ZSCOPT'
135 include 'COMMON.IOUNITS'
136 include 'COMMON.CHAIN'
138 include 'COMMON.LOCAL'
139 include 'COMMON.INTERACT'
140 include 'COMMON.NAMES'
142 include 'COMMON.SBRIDGE'
143 print '(a,i5)',intname,igeom
144 #if defined(AIX) || defined(PGI)
145 open (igeom,file=intname,position='append')
147 open (igeom,file=intname,access='append')
150 WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,NSS)
152 WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,9)
153 WRITE (igeom,190) (IHPB(I),JHPB(I),I=10,NSS)
155 c IF (nvar.gt.nphi) WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
156 WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
157 WRITE (igeom,200) (RAD2DEG*PHI(I),I=4,NRES)
158 c if (nvar.gt.nphi+ntheta) then
159 write (igeom,200) (rad2deg*alph(i),i=2,nres-1)
160 write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
163 180 format (I5,F12.3,I2,9(1X,2I3))
164 190 format (3X,11(1X,2I3))