lib/vasputils/poscar.rb in vasputils-0.1.3 vs lib/vasputils/poscar.rb in vasputils-0.1.4

@@ -44,11 +44,11 @@
 
       #line 3-5: axes (3x3 Array of float)
       axes = []
       3.times do |i| #each axis of a, b, c.
         vec = io.readline.strip.split(/\s+/) #in x,y,z directions
-        axes << vec.collect! { |i| i.to_f * scale } #multiply scaling factor
+        axes << vec.collect! { |j| j.to_f * scale } #multiply scaling factor
       end
 
       # Element symbol (vasp 5). Nothing in vasp 4.
 
       #elements = io.readline.strip.split(/\s+/).map{|i| i.to_i}
@@ -218,11 +218,11 @@
         )
         total_id += 1
       end
     end
 
-    cell = klass.new(axes, atoms)
+    klass.new(axes, atoms)
   end
 
   # selective_dynamics は常に on にする。
   # 各要素の真偽値は 2つの POSCAR の論理積。
   # 指定がなければ true と見做す。
@@ -268,12 +268,12 @@
         other.selective_dynamics
       ),
       :direct             => true,
       :positions          => new_positions
     }
-    correct = VaspUtils::Poscar.new(hash)
 
+    VaspUtils::Poscar.new(hash)
   end
 
   # 
   def ==(other)
     result = true
@@ -377,16 +377,14 @@
   end
 
   def sprint_position(i)
     str = sprintf("    % 18.15f    % 18.15f    % 18.15f", * @positions[i])
     if @selective_dynamics
-      if @movable_flags
-        @movable_flags[i].each do |flag|
-          (flag == true) ?  str += " T" : str += " F"
-        end
-      else
-        str += " T T T"
+      @selective_dynamics[i].each do |flag|
+        (flag == true) ?  str += " T" : str += " F"
       end
+    else
+      #str += " T T T"
     end
     str
   end
 
 end