Sample C#
// ASTAR / CSharp
// csc /r:AStar.dll /out:sample.cs.exe sample.cs
using System;
using AStar.Cif;
using AStar.Common;
namespace Sample.CSharp {
public class Program {
public static void Main() {
string fn = "../data/fa3203.cif";
Console.WriteLine("Read the CIF file: {0}", fn);
CifPack pack = new CifPack(fn);
foreach(CifBlock block in pack) {
Console.WriteLine("[Block: {0}]", block.Name);
if(block.Contains("_chemical_formula_sum")) {
Console.WriteLine(" Formula: {0}", block["_chemical_formula_sum"].Value);
Console.WriteLine(" atom U(iso/eq) s.u.");
foreach(CifLoopRow row in block.GetLoop("_atom_site_U_iso_or_equiv").Rows) {
CifValue val = row["_atom_site_U_iso_or_equiv"];
Console.WriteLine(" {0,-4} {1,-9:F6} ({2:F6})", row["_atom_site_label"], val.ToNumber(), val.ToMeasurand().Su);
}
}
}
CifBlock test = new CifBlock("TEST");
pack.Add(test);
test.CreateField("_astar_test_description", "CSharp");
test.CreateField("_astar_test_number", 50);
test.CreateField("_astar_test_measurand", new Measurand(2.3533, 0.0022));
test.Add(new CifLoop("_astar_test_la", "_astar_test_lb"));
test["_astar_test_la"].List = new CifValueList("AAA", "AAB", "ABB");
test["_astar_test_lb"].List = new CifValueList("BBB", "BBA", "BAA");
fn = "output/fa3203_test.cif";
Console.WriteLine("Write the CIF file: {0}", fn);
pack.Save(fn);
}
}
}
Sample VB.Net
' ASTAR / VB.Net
' vbc /r:AStar.dll /out:sample.vb.exe sample.vb
Imports System
Imports AStar.Cif
Imports AStar.Common
Namespace Sample.VBNet
Public Class Program
Public Shared Sub Main()
Dim fn As String = "../data/fa3203.cif"
Console.WriteLine("Read the CIF file: {0}", fn)
Dim pack As New CifPack(fn)
For Each block As CifBlock In pack
Console.WriteLine("[Block: {0}]", block.Name)
If block.Contains("_chemical_formula_sum") Then
Console.WriteLine(" Formula: {0}", block("_chemical_formula_sum").Value)
Console.WriteLine(" atom U(iso/eq) s.u.")
For Each row As CifLoopRow In block.GetLoop("_atom_site_U_iso_or_equiv").Rows
Dim val As CifValue = row("_atom_site_U_iso_or_equiv")
Console.WriteLine(" {0,-4} {1,-9:F6} ({2:F6})", row("_atom_site_label"), val.ToNumber(), val.ToMeasurand().Su)
Next
End If
Next
Dim test As CifBlock = New CifBlock("TEST")
pack.Add(test)
test.CreateField("_astar_test_description", "VB.net")
test.CreateField("_astar_test_number", 50)
test.CreateField("_astar_test_measurand", New Measurand(2.3533, 0.0022))
test.Add(New CifLoop("_astar_test_la", "_astar_test_lb"))
test("_astar_test_la").List = New CifValueList("AAA", "AAB", "ABB")
test("_astar_test_lb").List = New CifValueList("BBB", "BBA", "BAA")
fn = "output/fa3203_test.cif"
Console.WriteLine("Write the CIF file: {0}", fn)
pack.Save(fn)
End Sub
End Class
End Namespace
Sample Python (IronPython)
# ASTAR / IronPython
# ipy sample.py
import clr
clr.AddReference('AStar.dll')
from AStar.Cif import *
from AStar.Common import Measurand
fn = '../data/fa3203.cif'
print 'Read the CIF file: %s' % fn
pack = CifPack(fn)
for block in pack:
print '[Block: %s]' % block.Name
if block.Contains('_chemical_formula_sum'):
print ' Formula: %s' % block['_chemical_formula_sum'].Value
print ' atom U(iso/eq) s.u.'
for row in block.GetLoop('_atom_site_U_iso_or_equiv').Rows:
val = row['_atom_site_U_iso_or_equiv']
print ' %-4s %-9f (%f)' % (row['_atom_site_label'], val.ToNumber(), val.ToMeasurand().Su)
test = CifBlock('TEST')
pack.Add(test)
test.CreateField('_astar_test_description', 'PYthon')
test.CreateField('_astar_test_number', 50)
test.CreateField('_astar_test_measurand', Measurand(2.3533, 0.0022))
test.Add(CifLoop('_astar_test_la', '_astar_test_lb'))
test['_astar_test_la'].List = CifValueList('AAA', 'AAB', 'ABB')
test['_astar_test_lb'].List = CifValueList('BBB', 'BBA', 'BAA')
fn = 'output/fa3203_test.cif'
print 'Write the CIF file: %s' % fn
pack.Save(fn)
Sample Ruby (IronRuby)
# ASTAR / IronRuby
# ir sample.rb
require 'AStar.dll'
include AStar::Cif
include AStar::Common
fn = '../data/fa3203.cif'
puts("Read the CIF file: #{fn}")
pack = CifPack.new(fn)
for block in pack do
printf("[Block: %s]\n", block.Name)
if block.Contains('_chemical_formula_sum') then
printf(" Formula: %s\n", block['_chemical_formula_sum'].Value)
print(" atom U(iso/eq) s.u.\n")
for row in block.GetLoop('_atom_site_U_iso_or_equiv').Rows do
val = row['_atom_site_U_iso_or_equiv']
printf(" %-4s %-9f (%f)\n", row['_atom_site_label'], val.ToNumber(), val.ToMeasurand().Su)
end
end
end
test = CifBlock.new('TEST')
pack.Add(test)
test.CreateField('_astar_test_description', CifValue.new('RuBy'))
test.CreateField('_astar_test_number', CifValue.new(50))
test.CreateField('_astar_test_measurand', Measurand.new(2.3533, 0.0022))
pack['TEST'].Add(CifLoop.new('_astar_test_la', '_astar_test_lb'))
test['_astar_test_la'].List = CifValueList.new('AAA', 'AAB', 'ABB')
test['_astar_test_lb'].List = CifValueList.new('BBB', 'BBA', 'BAA')
fn = 'output/fa3203_test.cif'
puts("Write the CIF file: #{fn}")
pack.Save(fn)
Sample F#
(* ASTAR / FSharp *)
(* fsc -r:AStar.dll -o sample.fs.exe sample.fs *)
(* for fsi / fsc: *)
(* with the switch: -r:AStar.dll *)
(* or for fsi interactive or in a .fsx script: *)
(* #r "AStar.dll" *)
open AStar.Cif
open AStar.Common
let fn_i = "../data/fa3203.cif"
printfn "Read the CIF file: %s" fn_i
let pack = CifPack(fn_i)
for block in pack do
printfn "Formula: %s" block.Name
if block.Contains("_chemical_formula_sum") then
printfn " Formula: %s" (pack.["I"].["_chemical_formula_sum"].Value.ToString())
printfn " atom U(iso/eq) s.u."
for row in block.GetLoop("_atom_site_U_iso_or_equiv").Rows do
let v = row.["_atom_site_U_iso_or_equiv"]
printfn " %-4s %-9f (%f)" (row.["_atom_site_label"].ToString()) (v.ToNumber()) (v.ToMeasurand().Su)
let test = CifBlock("TEST")
pack.Add(test)
test.CreateField("_astar_test_description", CifValue("FSharp"))
test.CreateField("_astar_test_number", CifValue(50L))
test.CreateField("_astar_test_measurand", CifValue(Measurand(2.3533, 0.0022)))
test.Add(CifLoop("_astar_test_la", "_astar_test_lb"))
test.["_astar_test_la"].List <- CifValueList("AAA", "AAB", "ABB")
test.["_astar_test_lb"].List <- CifValueList("BBB", "BBA", "BAA")
let fn_o = "output/fa3203_test.cif"
printfn "Write the CIF file: %s" fn_o
pack.Save(fn_o)
Sample BOO
# ASTAR / BOO
# booc -r:AStar.dll -o:sample.boo.exe sample.boo
# - or -
# booi sample.boo
import System
# import AStar.Cif
# import AStar.Common
# for booi:
import AStar.Cif from 'AStar.dll'
import AStar.Common from 'AStar.dll'
fn = '../data/fa3203.cif'
Console.WriteLine('Read the CIF file: {0}', fn)
pack = CifPack(fn)
for block as CifBlock in pack:
Console.WriteLine('[Block: {0}]', block.Name)
if block.Contains('_chemical_formula_sum'):
Console.WriteLine(' Formula: {0}', block['_chemical_formula_sum'].Value)
Console.WriteLine(' atom U(iso/eq) s.u.')
for row as CifLoopRow in block.GetLoop('_atom_site_U_iso_or_equiv').Rows:
val as CifValue = row['_atom_site_U_iso_or_equiv']
Console.WriteLine(' {0,-4} {1,-9:F6} ({2:F6})', row['_atom_site_label'], val.ToNumber(), val.ToMeasurand().Su)
test = CifBlock('TEST')
pack.Add(test)
test.CreateField('_astar_test_description', CifValue('BOO'))
test.CreateField('_astar_test_number', 50)
test.CreateField('_astar_test_measurand', Measurand(2.3533, 0.0022))
test.Add(CifLoop('_astar_test_la', '_astar_test_lb'))
test['_astar_test_la'].List = CifValueList('AAA', 'AAB', 'ABB')
test['_astar_test_lb'].List = CifValueList('BBB', 'BBA', 'BAA')
fn = 'output/fa3203_test.cif'
Console.WriteLine('Write the CIF file: {0}', fn)
pack.Save(fn)
Sample JScript.Net
// ASTAR / JS.Net
// jsc /r:AStar.dll /out:sample.js.exe sample.js
import System;
import AStar.Cif;
import AStar.Common;
var fn : String = "../data/fa3203.cif";
Console.WriteLine("Read the CIF file: {0}", fn);
var pack : CifPack = new CifPack(fn);
for(var block : CifBlock in pack) {
Console.WriteLine("[Block: {0}]", block.Name);
if(block.Contains("_chemical_formula_sum")) {
Console.WriteLine(" Formula: {0}", block["_chemical_formula_sum"].Value);
Console.WriteLine(" atom U(iso/eq) s.u.");
// JS.Net does not support IEnumerable<T> / .Rows.
for(var i : int = 0, loop = block.GetLoop("_atom_site_U_iso_or_equiv"); i < loop.RowCount; i++) {
var val : CifValue = loop[i, "_atom_site_U_iso_or_equiv"];
Console.WriteLine(" {0,-4} {1,-9:F6} ({2:F6})", loop[i, "_atom_site_label"], val.ToNumber(), val.ToMeasurand().Su);
}
}
}
var test : CifBlock = new CifBlock("TEST");
pack.Add(test);
test.CreateField("_astar_test_description", new CifValue("JS.net"));
test.CreateField("_astar_test_number", new CifValue(50));
test.CreateField("_astar_test_measurand", new Measurand(2.3533, 0.0022));
pack["TEST"].Add(new CifLoop("_astar_test_la", "_astar_test_lb"));
test["_astar_test_la"].List = new CifValueList("AAA", "AAB", "ABB");
test["_astar_test_lb"].List = new CifValueList("BBB", "BBA", "BAA");
fn = "output/fa3203_test.cif";
Console.WriteLine("Write the CIF file: {0}", fn);
pack.Save(fn);