Re: [ESPResSo-users] Coarse Grained Multi sided particles.

[Rohit Goswami]

Sorry, the code I sent is for the msd calculation. Same error though. It exits 
with a cannot open, too many files open error.

19.06.2015, 16:32, "Rohit Goswami" <address@hidden>:
> I was wondering if espresso has any way of defining separate interactions for 
> different portions (say halves or quarters) of a single particle. 
> Additionally, the rdf calculation from multiple configuration files failes 
> for more than 1005 files; would this be a tcl limitation or an espresso 
> limitation?
> The code for the rdf calculation is
>
>                 set out [open "$::datadir/msd_$type.dat" "w"]
>                 set origin 0
>                 puts $out "#"
>                 puts $out "#"
>                 puts $out "# Mean Square Deviation From Warmup Configurations"
>                 puts $out "#"
>                 puts $out "#"
>                 set cnt 0
>                 set pmax [setmd max_part]
>                 set j 0
>                 while {$j<$::warm_n_times} {
>                 puts -nonewline "j is $j \r"
>                 set in [open "$::warmconfdir/config_$j" "r"]
>                 set f [open "$::warmconfdir/config_$j" "r"]
>                 while { [blockfile $f read auto] != "eof" } {}
>                 close $f
>
>                 while { [set btitle [ blockfile $in read auto] ] != "eof" } {
>                         set msd 0.0;
>                         if { $btitle == "particles"} {
>                                 puts "frame_no $j pmax $pmax"
>                          if {$j == 1} {
>                                  for {set i 0} {$i < $pmax} {incr i} {
>                                    set pos [part $i print pos]
>                        lappend vec_r0 $pos
>                   }
>               }
>                  if {$j > 1} {
>                          for {set i 0} {$i < $pmax} {incr i} {
>                                    set pos [part $i print pos]
>                                    set pos0 [lindex $vec_r0 $i]
>                                    set delta_r [vecsub $pos $pos0]
>                             puts "delta_r $delta_r"
>                                    set msd [expr $msd + [veclensqr $delta_r] ]
>                   }
>                                   set msd [expr $msd/$pmax]
>                                   puts $out "$j $msd"
>                                                               }
>                                                     }
>                                                  }
>                                 close $in
>                                   incr j
>                           }
>             close $out
>
> While the configurations are written every integration step by
>
> set f [open "$::warmconfdir/config_$::i" w]
>             blockfile $f write tclvariable {box_length density}
>             blockfile $f write variable box
>             blockfile $f write particles {id pos type}
>             flush $f
>             close $f