hydrogen_bondifier 0.0.2

data/spec/scripts/obj_ranges.rb

@@ -0,0 +1,22 @@
+
+x = []
+y = []
+z = []
+all = [x,y,z]
+
+IO.foreach(ARGV.shift) do |line|
+  if line =~ /^v\s+/
+    (_, *coords) = line.chomp.split(/\s+/)
+    coords.zip(all) do |coord, ar|
+      ar << coord.to_f
+    end
+  end
+end
+
+mins = all.map {|ar| ar.min }
+maxs = all.map {|ar| ar.max }
+
+p mins
+p maxs
+
+p mins.zip(maxs).map {|mn, mx| mx - mn }

data/spec/scripts/pdb_ranges.rb

@@ -0,0 +1,30 @@
+require 'bio/db/pdb'
+
+pdb = Bio::PDB.new(IO.read(ARGV.shift))
+
+
+x = []
+y = []
+z = []
+
+all = [x,y,z]
+
+pdb.each do |model|
+  model.each do |chain|
+    chain.each do |residue|
+      residue.each do |atom|
+        atom.xyz.to_a.zip(all) do |v, ar|
+          ar << v
+        end
+      end
+    end
+  end
+end
+
+maxs = all.map {|v| v.max }
+mins = all.map {|v| v.min }
+
+p maxs
+p mins
+
+p mins.zip(maxs).map {|mn, mx| mx - mn }

data/spec/spec_helper.rb

@@ -0,0 +1,6 @@
+require 'rubygems'
+require 'spec/more'
+
+TESTFILES = File.expand_path(File.dirname(__FILE__) + '/testfiles')
+
+Bacon.summary_on_exit