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'
12 character*1 chainid(32) /'A','B','C','D','E','F','G','H','I','J',
13 & 'K','L','M','N','O','P','Q','R','S','T','U','V','W','X','Y','Z',
14 & '1','2','3','4','5','6'/
16 write(ipdb,'("REMARK CONF",i8," TEMPERATURE",f7.1," RMS",0pf7.2)')
18 write (ipdb,'("REMARK DIMENSIONLESS FREE ENERGY",1pe15.5)')
20 write (ipdb,'("REMARK ENERGY",1pe15.5," ENTROPY",1pe15.5)')
28 if (iti.eq.ntyp1) then
30 if (iti_prev.ne.ntyp1) then
31 write (ipdb,'(a)') 'TER'
38 write (ipdb,10) iatom,restyp(iti),chainid(ichain),
39 & ires,(c(j,i),j=1,3),1.0d0
42 write (ipdb,20) iatom,restyp(iti),chainid(ichain),
43 & ires,(c(j,nres+i),j=1,3),1.0d0
48 write (ipdb,'(a)') 'TER'
50 if (itype(i).eq.ntyp1) cycle
51 if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
52 write (ipdb,30) ica(i),ica(i+1)
53 else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
54 write (ipdb,30) ica(i),ica(i+1),ica(i)+1
55 else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
56 write (ipdb,30) ica(i),ica(i)+1
59 if (itype(nct).ne.10) then
60 write (ipdb,30) ica(nct),ica(nct)+1
63 write (ipdb,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
65 write (ipdb,'(a6)') 'ENDMDL'
66 10 FORMAT ('ATOM',I7,' CA ',A3,1X,A1,I4,4X,3F8.3,2f6.2)
67 20 FORMAT ('ATOM',I7,' CB ',A3,1X,A1,I4,4X,3F8.3,2f6.2)
68 30 FORMAT ('CONECT',8I5)
71 c------------------------------------------------------------------------------
72 subroutine MOL2out(etot,tytul)
73 C Prints the Cartesian coordinates of the alpha-carbons in the Tripos mol2
75 implicit real*8 (a-h,o-z)
77 include 'DIMENSIONS.ZSCOPT'
78 include 'COMMON.CHAIN'
79 include 'COMMON.INTERACT'
80 include 'COMMON.NAMES'
81 include 'COMMON.IOUNITS'
82 include 'COMMON.HEADER'
83 include 'COMMON.SBRIDGE'
86 character*6 res_num,pom,ucase
92 write (imol2,'(a)') '#'
94 & '# Creating user name: unres'
95 write (imol2,'(2a)') '# Creation time: ',
97 write (imol2,'(/a)') '\@<TRIPOS>MOLECULE'
98 write (imol2,'(a)') tytul
99 write (imol2,'(5i5)') nct-nnt+1,nct-nnt+nss+1,nct-nnt+nss+1,0,0
100 write (imol2,'(a)') 'SMALL'
101 write (imol2,'(a)') 'USER_CHARGES'
102 write (imol2,'(a)') '\@<TRIPOS>ATOM'
105 pom=ucase(restyp(itype(i)))
106 res_num = pom(:3)//liczba(2:)
107 write (imol2,10) i,(c(j,i),j=1,3),i,res_num,0.0
109 write (imol2,'(a)') '\@<TRIPOS>BOND'
111 write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1
114 C write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
116 write(imol2,'(a6,i4,1x,a3,i7,4x,a3,i7)')
117 & 'SSBOND',i,'CYS',ihpb(i)-1-nres,
118 & 'CYS',jhpb(i)-1-nres
119 C & 'SSBOND',i,'CYS',idssb(i)-nnt+1,
120 C & 'CYS',jdssb(i)-nnt+1
122 write(imol2,'(a6,i4,1x,a3,i7,4x,a3,i7)')
123 & 'SSBOND',i,'CYS',ihpb(i)-nnt+1-nres,
124 & 'CYS',jhpb(i)-nnt+1-nres
127 write (imol2,'(a)') '\@<TRIPOS>SUBSTRUCTURE'
130 pom = ucase(restyp(itype(i)))
131 res_num = pom(:3)//liczba(2:)
132 write (imol2,30) i-nnt+1,res_num,i-nnt+1,0
134 10 FORMAT (I7,' CA ',3F10.4,' C.3',I8,1X,A,F11.4,' ****')
135 30 FORMAT (I7,1x,A,I14,' RESIDUE',I13,' **** ****')
138 c------------------------------------------------------------------------
140 implicit real*8 (a-h,o-z)
142 include 'DIMENSIONS.ZSCOPT'
143 include 'COMMON.IOUNITS'
144 include 'COMMON.CHAIN'
146 include 'COMMON.LOCAL'
147 include 'COMMON.INTERACT'
148 include 'COMMON.NAMES'
150 write (iout,'(/a)') 'Geometry of the virtual chain.'
151 write (iout,'(7a)') ' Res ',' Dpep',' Theta',
152 & ' Phi',' Dsc',' Alpha',' Omega'
155 write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i+1),
157 & rad2deg*phi(i),vbld(nres+i),rad2deg*alph(i),rad2deg*omeg(i)
161 c---------------------------------------------------------------------------
162 subroutine briefout(it,ener)
163 implicit real*8 (a-h,o-z)
165 include 'DIMENSIONS.ZSCOPT'
166 include 'COMMON.IOUNITS'
167 include 'COMMON.CHAIN'
169 include 'COMMON.LOCAL'
170 include 'COMMON.INTERACT'
171 include 'COMMON.NAMES'
173 include 'COMMON.SBRIDGE'
174 print '(a,i5)',intname,igeom
175 #if defined(AIX) || defined(PGI)
176 open (igeom,file=intname,position='append')
178 open (igeom,file=intname,access='append')
183 WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,NSS)
185 WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,9)
186 WRITE (igeom,190) (IHPB(I),JHPB(I),I=10,NSS)
188 c IF (nvar.gt.nphi) WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
189 WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
190 WRITE (igeom,200) (RAD2DEG*PHI(I),I=4,NRES)
191 c if (nvar.gt.nphi+ntheta) then
192 write (igeom,200) (rad2deg*alph(i),i=2,nres-1)
193 write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
196 180 format (I5,F12.3,I2,9(1X,2I3))
197 190 format (3X,11(1X,2I3))