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[ESPResSo-users] Coarse Grained Multi sided particles.

From: Rohit Goswami
Subject: [ESPResSo-users] Coarse Grained Multi sided particles.
Date: Fri, 19 Jun 2015 16:32:28 +0530

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

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