vasputils 0.1.4 → 0.1.5

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@@ -1,7 +1,7 @@
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data/CHANGES

@@ -1,6 +1,11 @@
 = vasputils changelog
 
-== Master (for 0.1.5)
+== Master (for 0.1.6)
+
+== Version 0.1.5 [2016-05-11] released
+* Add VasprunXml::calculation_basis
+* Add VasprunXml::elements
+* Add VasprunXml::calculation_cells
 
 == Version 0.1.4 [2016-05-09] released
 * Refactoring of unused variables

data/VERSION

@@ -1 +1 @@
-0.1.4
+0.1.5

data/lib/vasputils/vasprunxml.rb

@@ -111,5 +111,49 @@ class VaspUtils::VasprunXml
   def calculation_energies
     @data.xpath("/modeling/calculation/energy/i[@name='e_fr_energy']").children.to_a.map{|i| i.to_s.to_f}
   end
+
+  def calculation_basis
+    results = []
+    @data.xpath('/modeling/calculation/structure/crystal/varray[@name="basis"]').each do |i|
+      results << i.xpath('v').children.map{|j| j.to_s.strip.split.map{|k| k.to_f}}
+    end
+    results
+  end
+
+  #元素リスト
+  def elements
+    results = []
+    @data.xpath('/modeling/atominfo/array[@name="atoms"]/set/rc').each do |i|
+      results << i.children[0].children.to_s
+    end
+    results
+  end
+
+  def calculation_cells
+    #calculation_basis #格子定数リスト
+    #pp calculation_basis
+    #pp elements
+    #pp positions_list[0].size
+
+    basis = calculation_basis
+    elems = elements
+    poss_list = positions_list
+    
+    results = []
+    poss_list.size.times do |i_step|
+      basis[i_step]
+
+      atoms = []
+      elems.size.times do |atom_id|
+        #pp atom_id
+        atoms << CrystalCell::Atom.new(elems[atom_id], poss_list[i_step][atom_id])
+      end
+
+      results << CrystalCell::Cell.new(basis[i_step], atoms)
+    end
+    results
+  end
+
+  private
 end