5 implicit real*8 (a-h,o-z)
7 include 'DIMENSIONS.ZSCOPT'
13 character*256 procname
15 include 'COMMON.IOUNITS'
16 integer lenpre,lenpot,ilen
22 call mygetenv('PREFIX',prefix)
23 c print *,me," prefix",prefix
24 call mygetenv('SCRATCHDIR',scratchdir)
25 call mygetenv('POT',pot)
28 call mygetenv('POT',pot)
29 entname=prefix(:lenpre)//'_'//pot(:lenpot)//'.entr'
30 C Get the names and open the input files
31 open (1,file=prefix(:ilen(prefix))//'.inp',status='old')
32 c print *,me," input ",prefix(:ilen(prefix))//'.inp'
33 C Get parameter filenames and open the parameter files.
34 call mygetenv('BONDPAR',bondname)
35 c open (ibond,file=bondname,status='old')
36 call mygetenv('THETPAR',thetname)
37 c open (ithep,file=thetname,status='old')
38 call mygetenv('ROTPAR',rotname)
39 c open (irotam,file=rotname,status='old')
40 call mygetenv('TORPAR',torname)
41 c open (itorp,file=torname,status='old')
42 call mygetenv('TORDPAR',tordname)
43 c open (itordp,file=tordname,status='old')
44 call mygetenv('FOURIER',fouriername)
45 c open (ifourier,file=fouriername,status='old')
46 call mygetenv('ELEPAR',elename)
47 c open (ielep,file=elename,status='old')
48 call mygetenv('SCCORPAR',sccorname)
49 c open (isccor,file=sccorname,status='old')
50 call mygetenv('SIDEPAR',sidename)
51 c open (isidep,file=sidename,status='old')
52 call mygetenv('SIDEP',sidepname)
53 open (isidep1,file=sidepname,status="old")
54 call mygetenv('LIPTRANPAR',liptranname)
55 open (iliptranpar,file=liptranname,status='old',action='read')
58 C 8/9/01 In the newest version SCp interaction constants are read from a file
59 C Use -DOLDSCP to use hard-coded constants instead.
61 call mygetenv('SCPPAR',scpname)
62 c open (iscpp,file=scpname,status='old')
65 if (MyID.eq.BossID) then
69 c print *,'OpenUnits: processor',MyID,' MyRank=',MyRank
70 call MPI_Get_processor_name(procname, len_procname,ierr)
71 call numstr(MyRank,liczba)
72 outname=prefix(:lenpre)//'.out_'//pot(:lenpot)//liczba//
73 & procname(:len_procname)
74 intname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.int'
75 pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.pdb'
76 mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.mol2'
77 statname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.stat'
79 outname=prefix(:lenpre)//'.out_'//pot(:lenpot)
80 intname=prefix(:lenpre)//'_'//pot(:lenpot)//'.int'
81 pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//'.pdb'
82 mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//'.mol2'
83 statname=prefix(:lenpre)//'_'//pot(:lenpot)//'.stat'
85 #if defined(AIX) || defined(PGI)
86 c open(iout,file=outname,status='unknown')
87 c if(me.eq.Master) then
88 c open(igeom,file=intname,status='unknown',position='append')
89 c open(ipdb,file=pdbname,status='unknown')
90 c open(imol2,file=mol2name,status='unknown')
91 c open(istat,file=statname,status='unknown',position='append')
94 c open(iout,file=outname,status='unknown')
95 c if(me.eq.Master) then
96 c open(igeom,file=intname,status='unknown',access='append')
97 c open(ipdb,file=pdbname,status='unknown')
98 c open(imol2,file=mol2name,status='unknown')
99 c open(istat,file=statname,status='unknown',access='append')
103 endif ! (MyID.eq.BossID)
105 csa_rbank=prefix(:lenpre)//'.CSA.rbank'
106 csa_seed=prefix(:lenpre)//'.CSA.seed'
107 csa_history=prefix(:lenpre)//'.CSA.history'
108 csa_bank=prefix(:lenpre)//'.CSA.bank'
109 csa_bank1=prefix(:lenpre)//'.CSA.bank1'
110 csa_alpha=prefix(:lenpre)//'.CSA.alpha'
111 csa_alpha1=prefix(:lenpre)//'.CSA.alpha1'
112 csa_bankt=prefix(:lenpre)//'.CSA.bankt'
113 csa_int=prefix(:lenpre)//'.int'
114 csa_bank_reminimized=prefix(:lenpre)//'.CSA.bank_reminimized'
115 csa_native_int=prefix(:lenpre)//'.CSA.native.int'
116 csa_in=prefix(:lenpre)//'.CSA.in'
117 c write (iout,'(80(1h-))')
118 c write (iout,'(30x,a)') "FILE ASSIGNMENT"
119 c write (iout,'(80(1h-))')
120 c write (iout,*) "Input file : ",
121 c & prefix(:ilen(prefix))//'.inp'
122 c write (iout,*) "Output file : ",
123 c & outname(:ilen(outname))
125 c write (iout,*) "Sidechain potential file : ",
126 c & sidename(:ilen(sidename))
128 c write (iout,*) "SCp potential file : ",
129 c & scpname(:ilen(scpname))
131 c write (iout,*) "Electrostatic potential file : ",
132 c & elename(:ilen(elename))
133 c write (iout,*) "Cumulant coefficient file : ",
134 c & fouriername(:ilen(fouriername))
135 c write (iout,*) "Torsional parameter file : ",
136 c & torname(:ilen(torname))
137 c write (iout,*) "Double torsional parameter file : ",
138 c & tordname(:ilen(tordname))
139 c write (iout,*) "Backbone-rotamer parameter file : ",
140 c & sccorname(:ilen(sccorname))
141 c write (iout,*) "Bond & inertia constant file : ",
142 c & bondname(:ilen(bondname))
143 c write (iout,*) "Bending parameter file : ",
144 c & thetname(:ilen(thetname))
145 c write (iout,*) "Rotamer parameter file : ",
146 c & rotname(:ilen(rotname))
147 c write (iout,'(80(1h-))')