1 subroutine openunits(mepython)
5 implicit real*8 (a-h,o-z)
7 include 'DIMENSIONS.ZSCOPT'
12 character*3 liczba,liczbap
13 character*256 procname
15 include 'COMMON.IOUNITS'
16 integer lenpre,lenpot,ilen,mepython
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 call numstr(mepython,liczbap)
73 outname=prefix(:lenpre)//'.out_'//pot(:lenpot)//liczba//
75 intname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.int'
76 pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.pdb'
77 mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.mol2'
78 statname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.stat'
80 outname=prefix(:lenpre)//'.out_'//pot(:lenpot)
81 intname=prefix(:lenpre)//'_'//pot(:lenpot)//'.int'
82 pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//'.pdb'
83 mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//'.mol2'
84 statname=prefix(:lenpre)//'_'//pot(:lenpot)//'.stat'
86 #if defined(AIX) || defined(PGI)
87 c open(iout,file=outname,status='unknown')
88 c if(me.eq.Master) then
89 c open(igeom,file=intname,status='unknown',position='append')
90 c open(ipdb,file=pdbname,status='unknown')
91 c open(imol2,file=mol2name,status='unknown')
92 c open(istat,file=statname,status='unknown',position='append')
95 c open(iout,file=outname,status='unknown')
96 c if(me.eq.Master) then
97 c open(igeom,file=intname,status='unknown',access='append')
98 c open(ipdb,file=pdbname,status='unknown')
99 c open(imol2,file=mol2name,status='unknown')
100 c open(istat,file=statname,status='unknown',access='append')
104 endif ! (MyID.eq.BossID)
106 csa_rbank=prefix(:lenpre)//'.CSA.rbank'
107 csa_seed=prefix(:lenpre)//'.CSA.seed'
108 csa_history=prefix(:lenpre)//'.CSA.history'
109 csa_bank=prefix(:lenpre)//'.CSA.bank'
110 csa_bank1=prefix(:lenpre)//'.CSA.bank1'
111 csa_alpha=prefix(:lenpre)//'.CSA.alpha'
112 csa_alpha1=prefix(:lenpre)//'.CSA.alpha1'
113 csa_bankt=prefix(:lenpre)//'.CSA.bankt'
114 csa_int=prefix(:lenpre)//'.int'
115 csa_bank_reminimized=prefix(:lenpre)//'.CSA.bank_reminimized'
116 csa_native_int=prefix(:lenpre)//'.CSA.native.int'
117 csa_in=prefix(:lenpre)//'.CSA.in'
118 c write (iout,'(80(1h-))')
119 c write (iout,'(30x,a)') "FILE ASSIGNMENT"
120 c write (iout,'(80(1h-))')
121 c write (iout,*) "Input file : ",
122 c & prefix(:ilen(prefix))//'.inp'
123 c write (iout,*) "Output file : ",
124 c & outname(:ilen(outname))
126 c write (iout,*) "Sidechain potential file : ",
127 c & sidename(:ilen(sidename))
129 c write (iout,*) "SCp potential file : ",
130 c & scpname(:ilen(scpname))
132 c write (iout,*) "Electrostatic potential file : ",
133 c & elename(:ilen(elename))
134 c write (iout,*) "Cumulant coefficient file : ",
135 c & fouriername(:ilen(fouriername))
136 c write (iout,*) "Torsional parameter file : ",
137 c & torname(:ilen(torname))
138 c write (iout,*) "Double torsional parameter file : ",
139 c & tordname(:ilen(tordname))
140 c write (iout,*) "Backbone-rotamer parameter file : ",
141 c & sccorname(:ilen(sccorname))
142 c write (iout,*) "Bond & inertia constant file : ",
143 c & bondname(:ilen(bondname))
144 c write (iout,*) "Bending parameter file : ",
145 c & thetname(:ilen(thetname))
146 c write (iout,*) "Rotamer parameter file : ",
147 c & rotname(:ilen(rotname))
148 c write (iout,'(80(1h-))')