gmx_conf

   1 #!/bin/csh -f
   2
   3 if ( $?cwd ) then
   4   setenv        CUR     $cwd
   5 else
   6   setenv        CUR     `pwd`
   7 endif
   8 setenv  CORE    gmxcore
   9 setenv  BNC     gmxbench
  10 setenv  TST     gmxtests
  11
  12 clear
  13 if ( -d src ) then
  14     echo        'Source already present'
  15     echo        'Will only configure GMXRC'
  16 else
  17     echo        'Starting GROMACS installation'
  18     echo        '-----------------------------'
  19
  20     echo        'Unpacking archives...'
  21
  22     foreach fz ( $CORE $BNC $TST )
  23     echo        $fz
  24     if ( -f $fz.taz ) then
  25             cat $fz.taz | uncompress -c | tar xf -
  26     else
  27             if ( -f $fz.tgz ) then
  28                     cat $fz.tgz | gzip -d -c | tar xf -
  29             else
  30                     if ( $fz == $CORE ) then
  31                             echo FATAL, no file $fz.tgz or $fz.taz found
  32                             exit
  33                     endif
  34             endif
  35     endif
  36     end
  37 endif
  38
  39 echo ""
  40
  41 # Determine which CPUS are available
  42 setenv CPUS ""
  43 set ncpu = 0
  44 foreach i ( src/makef/Makefile.* )
  45   setenv        EXT     $i:e
  46   if ( ( $EXT != SGI ) && ( $EXT != def ) && ( $EXT != std ) && ( $EXT != no ) && ( $EXT != ruggr2 ) && ( $EXT != ins ) && ( $EXT != ind) ) then
  47      setenv     CPUS    "$CPUS"" ""$EXT"
  48      @ ncpu += 1
  49   endif
  50 end
  51
  52 echo    '                   Which CPU/Machine do you have ?'
  53 echo    '--------------------------------------------------------------------'
  54 set i = 0
  55 foreach cpu ( $CPUS )
  56   set desc=`head -1 src/makef/Makefile.$cpu`
  57   if ( "$desc" == "#" ) then
  58     set desc="# Unknown"
  59   endif
  60   printf "%5s - %-26s" $cpu "$desc"
  61   if ( $i == 0 ) then
  62     set i = 1
  63   else
  64     printf "\n"
  65     set i = 0
  66   endif
  67 end
  68 echo ""
  69
  70 setenv  MKPREFIX        src/makef/Makefile
  71
  72 echo    'Please select the cpu that is appropriate'
  73 set     cpu = $<
  74 if ( -f $MKPREFIX.$cpu ) then
  75         echo    $cpu is OK
  76         set     cpmf = 0
  77 else
  78         echo    'Give a short abbreviation for your CPU/Machine, eg. ibm'
  79         set     cpu = $<
  80         set     cpmf = 1
  81 endif
  82
  83 if ( $cpmf == 1 ) then
  84         cp      $MKPREFIX.no    $MKPREFIX.$cpu
  85         echo    'I have created a file called ' $MKPREFIX.$cpu
  86         echo    'Please follow the instructions in the online readme.hmtl file'
  87 endif
  88
  89 echo    ' '
  90 echo    'GROMACS Cool Quote Installation'
  91 echo    '-------------------------------'
  92 echo    'If you do *NOT* want cool quotes type No here'
  93 set     cq = $<
  94 if ( $cq != No ) then
  95         setenv  COOL    setenv
  96 else
  97         setenv  COOL    \#setenv
  98         echo    'Now you will be treated like a fast food addict'
  99 endif
 100
 101 setenv  RC       GMXRC
 102 echo    Creating $RC file
 103 if ( -f  $RC ) mv $RC $RC.bak
 104
 105 setenv  PATHPREFIX      `pwd`
 106 cat     > $RC << EOD
 107 #
 108 # Directories, edit to match your site, we assume
 109 # users have a c-shell allways
 110 #
 111
 112 # remove previous GROMACS environment, if present
 113 source $PATHPREFIX/NOGMX -quiet
 114
 115 # This is were the sources are
 116 setenv GMXHOME  $PATHPREFIX
 117
 118 #
 119 # If you support multiple machines then it's useful to
 120 # have a switch statement here, which, depending on hostname
 121 # point to the proper directories, and sets the GMXCPU variable
 122 #
 123 # For easy updating, it is also recommended to put you local
 124 # stuff in the GMXRC.local file
 125 # Don't forget the GMXCPU variable
 126 #
 127 setenv  LOCAL_RC        \$GMXHOME/GMXRC.local
 128 if ( -f \$LOCAL_RC ) then
 129         source  \$LOCAL_RC
 130 else
 131 # Here are some defaults, if you have one machine, edit these
 132         setenv  GMXCPU  $cpu
 133 endif
 134
 135 # Some directories that live below the root
 136 setenv GMXBIN   \$GMXHOME/bin/\$GMXCPU
 137 setenv GMXLIB   \$GMXHOME/top
 138
 139 #
 140 # Default Graphics Font
 141 #
 142 setenv GMXFONT  10x20
 143
 144 #
 145 # Set the path #
 146 setenv  PATH    "\$PATH":"\$GMXBIN"
 147 #
 148
 149 if ( \$?LD_LIBRARY_PATH ) then
 150          setenv LD_LIBRARY_PATH "\$LD_LIBRARY_PATH":\$GMXHOME/lib/\$GMXCPU
 151 else
 152          setenv LD_LIBRARY_PATH \$GMXHOME/lib/\$GMXCPU
 153 endif
 154 if ( \$?MANPATH ) then
 155         setenv  MANPATH         "\$MANPATH":\$GMXHOME/man
 156 else
 157         setenv  MANPATH         /usr/man:\$GMXHOME/man
 158 endif
 159
 160 # Now finally, if you consider our Cool Quotes to be offensive
 161 # you might consider commenting out the following line:
 162 $COOL   IAMCOOL YES
 163
 164 if ( -f \$GMXHOME/complete ) source \$GMXHOME/complete
 165
 166 # end of script
 167 EOD
 168
 169 echo    'Done, it is compile time now.'
 170 echo    'Source GMXRC and read instructions in'
 171 echo    'http://md.chem.rug.nl/~gmx/readme2.0.html'