5 implicit real*8 (a-h,o-z)
7 include 'DIMENSIONS.ZSCOPT'
14 include 'COMMON.IOUNITS'
15 integer lenpre,lenpot,ilen
21 call mygetenv('PREFIX',prefix)
22 c print *,me," prefix",prefix
23 call mygetenv('SCRATCHDIR',scratchdir)
24 call mygetenv('POT',pot)
27 call mygetenv('POT',pot)
28 entname=prefix(:lenpre)//'_'//pot(:lenpot)//'.entr'
29 C Get the names and open the input files
30 open (1,file=prefix(:ilen(prefix))//'.inp',status='old')
31 c print *,me," input ",prefix(:ilen(prefix))//'.inp'
32 C Get parameter filenames and open the parameter files.
33 call mygetenv('BONDPAR',bondname)
34 c open (ibond,file=bondname,status='old')
35 call mygetenv('THETPAR',thetname)
36 c open (ithep,file=thetname,status='old')
37 call mygetenv('ROTPAR',rotname)
38 c open (irotam,file=rotname,status='old')
39 call mygetenv('TORPAR',torname)
40 c open (itorp,file=torname,status='old')
41 call mygetenv('TORDPAR',tordname)
42 c open (itordp,file=tordname,status='old')
43 call mygetenv('FOURIER',fouriername)
44 c open (ifourier,file=fouriername,status='old')
45 call mygetenv('ELEPAR',elename)
46 c open (ielep,file=elename,status='old')
47 call mygetenv('SCCORPAR',sccorname)
48 c open (isccor,file=sccorname,status='old')
49 call mygetenv('SIDEPAR',sidename)
50 c open (isidep,file=sidename,status='old')
51 call mygetenv('SIDEP',sidepname)
52 open (isidep1,file=sidepname,status="old")
53 call mygetenv('LIPTRANPAR',liptranname)
54 open (iliptranpar,file=liptranname,status='old',action='read')
57 C 8/9/01 In the newest version SCp interaction constants are read from a file
58 C Use -DOLDSCP to use hard-coded constants instead.
60 call mygetenv('SCPPAR',scpname)
61 c open (iscpp,file=scpname,status='old')
64 if (MyID.eq.BossID) then
68 c print *,'OpenUnits: processor',MyID,' MyRank=',MyRank
69 call numstr(MyRank,liczba)
70 outname=prefix(:lenpre)//'.out_'//pot(:lenpot)//liczba
71 intname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.int'
72 pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.pdb'
73 mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.mol2'
74 statname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.stat'
76 outname=prefix(:lenpre)//'.out_'//pot(:lenpot)
77 intname=prefix(:lenpre)//'_'//pot(:lenpot)//'.int'
78 pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//'.pdb'
79 mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//'.mol2'
80 statname=prefix(:lenpre)//'_'//pot(:lenpot)//'.stat'
82 #if defined(AIX) || defined(PGI)
83 c open(iout,file=outname,status='unknown')
84 c if(me.eq.Master) then
85 c open(igeom,file=intname,status='unknown',position='append')
86 c open(ipdb,file=pdbname,status='unknown')
87 c open(imol2,file=mol2name,status='unknown')
88 c open(istat,file=statname,status='unknown',position='append')
91 c open(iout,file=outname,status='unknown')
92 c if(me.eq.Master) then
93 c open(igeom,file=intname,status='unknown',access='append')
94 c open(ipdb,file=pdbname,status='unknown')
95 c open(imol2,file=mol2name,status='unknown')
96 c open(istat,file=statname,status='unknown',access='append')
100 endif ! (MyID.eq.BossID)
102 csa_rbank=prefix(:lenpre)//'.CSA.rbank'
103 csa_seed=prefix(:lenpre)//'.CSA.seed'
104 csa_history=prefix(:lenpre)//'.CSA.history'
105 csa_bank=prefix(:lenpre)//'.CSA.bank'
106 csa_bank1=prefix(:lenpre)//'.CSA.bank1'
107 csa_alpha=prefix(:lenpre)//'.CSA.alpha'
108 csa_alpha1=prefix(:lenpre)//'.CSA.alpha1'
109 csa_bankt=prefix(:lenpre)//'.CSA.bankt'
110 csa_int=prefix(:lenpre)//'.int'
111 csa_bank_reminimized=prefix(:lenpre)//'.CSA.bank_reminimized'
112 csa_native_int=prefix(:lenpre)//'.CSA.native.int'
113 csa_in=prefix(:lenpre)//'.CSA.in'
114 c write (iout,'(80(1h-))')
115 c write (iout,'(30x,a)') "FILE ASSIGNMENT"
116 c write (iout,'(80(1h-))')
117 c write (iout,*) "Input file : ",
118 c & prefix(:ilen(prefix))//'.inp'
119 c write (iout,*) "Output file : ",
120 c & outname(:ilen(outname))
122 c write (iout,*) "Sidechain potential file : ",
123 c & sidename(:ilen(sidename))
125 c write (iout,*) "SCp potential file : ",
126 c & scpname(:ilen(scpname))
128 c write (iout,*) "Electrostatic potential file : ",
129 c & elename(:ilen(elename))
130 c write (iout,*) "Cumulant coefficient file : ",
131 c & fouriername(:ilen(fouriername))
132 c write (iout,*) "Torsional parameter file : ",
133 c & torname(:ilen(torname))
134 c write (iout,*) "Double torsional parameter file : ",
135 c & tordname(:ilen(tordname))
136 c write (iout,*) "Backbone-rotamer parameter file : ",
137 c & sccorname(:ilen(sccorname))
138 c write (iout,*) "Bond & inertia constant file : ",
139 c & bondname(:ilen(bondname))
140 c write (iout,*) "Bending parameter file : ",
141 c & thetname(:ilen(thetname))
142 c write (iout,*) "Rotamer parameter file : ",
143 c & rotname(:ilen(rotname))
144 c write (iout,'(80(1h-))')