pdb2SketchMacro - 変更履歴

2014年8月7日 (木) 05:40にKinoshitaによる

2014-08-07T05:40:56Z

2014年2月14日 (金) 07:32にKinoshitaによる

2014-02-14T07:32:28Z

2014年2月13日 (木) 07:57にKinoshitaによる

2014-02-13T07:57:36Z

差分を表示

Kinoshita: Kinoshita がページ「Pdb2SketchMacro」を「pdb2SketchMacro」に移動しました

2013-12-10T02:41:07Z

Kinoshita がページ「Pdb2SketchMacro」を「pdb2SketchMacro」に移動しました

Kinoshita: ページの作成:「'''pdb2SketchMacro'''とはEosのコマンドである。 == オプション一覧 == ===メインオプション===

オ...」
2013-11-12T06:40:28Z

ページの作成:「'''pdb2SketchMacro'''とはEosのコマンドである。 == オプション一覧 == ===メインオプション=== <table border="1"> <tr> <th>オ...」

新規ページ
'''pdb2SketchMacro'''とは[[Eos]]の[[コマンド]]である。

== オプション一覧 ==
===メインオプション===
<table border="1">
<tr>
<th>オプション</th>
<th>必須項目/選択項目</th>
<th>説明</th>
<th>デフォルト</th>
</tr>
<tr>
<td>-i</td>
<td>選択</td>
<td>入力ファイル: [pdb]</td>
<td>stdin</td>
</tr>
<tr>
<td>-o</td>
<td>選択</td>
<td>出力ファイル: [テキスト]</td>
<td>stdout</td>
</tr>
<tr>
<td>-MolName</td>
<td>選択</td>
<td>分子名(2文字以下が望ましい)</td>
<td>TS</td>
</tr>
<tr>
<td>-c</td>
<td>選択</td>
<td>コンフィグファイル設定</td>
<td>NULL</td>
</tr>
<tr>
<td>-m</td>
<td>選択</td>
<td>モードを設定</td>
<td>15</td>
</tr>
<tr>
<td>-h</td>
<td>選択</td>
<td>ヘルプを表示</td>
<td>　</td>
</tr>
</table>

===モードの詳細===
<table border="1">
<tr>
<th>モード</th>
<th>説明</th>
</tr>
<tr>
<td>1</td>
<td>Helix sketched with spirals </td>
</tr>
<tr>
<td>2</td>
<td>Sheet sketched with arrows </td>
</tr>
<tr>
<td>4</td>
<td>Turn sketched with rattler</td>
</tr>
<tr>
<td>8</td>
<td>No structure sketched with rattler </td>
</tr>
</table>

== 実行例 ==
===入力ファイルの画像===
<table>
<tr>
<td>[[画像:Input-pdb2SketchMacro.png]]</td>
<td><p align="left">重心<br>
最大半径<br>
最大半径(座標)<br> </p>
</td>
<td><p align="left">-4.617250e-01 -2.186292e-01 -5.402542e+00<br>
3.823869e+01 <br>
35.07 22.99 20.84 <br></p>
</td>
</tr>
</table>

===オプション必須項目のみの場合===
<pre>
sam_atom_in /Input.pdb TS
sketch_object TSH__1
sketch_setup Spiral solid 2.5 0.5 0.5 2 7 3 2
sketch_type Spiral
paint_zone TS A10 A14 red
sketch_add TS A10 A14
end_object
sketch_object TSH__2
sketch_setup Spiral solid 2.5 0.5 0.5 2 7 3 2
sketch_type Spiral
paint_zone TS A18 A35 red
sketch_add TS A18 A35
end_object
sketch_object TSH__3
sketch_setup Spiral solid 2.5 0.5 0.5 2 7 3 2
sketch_type Spiral
paint_zone TS A51 A63 red
sketch_add TS A51 A63
end_object
sketch_object TSH__4
sketch_setup Spiral solid 2.5 0.5 0.5 2 7 3 2
sketch_type Spiral
paint_zone TS A66 A70 red
sketch_add TS A66 A70
end_object
sketch_object TSH__5
sketch_setup Spiral solid 2.5 0.5 0.5 2 7 3 2
sketch_type Spiral
paint_zone TS A72 A81 red
sketch_add TS A72 A81
end_object
sketch_object TSH__6
sketch_setup Spiral solid 2.5 0.5 0.5 2 7 3 2
sketch_type Spiral
paint_zone TS A87 A101 red
sketch_add TS A87 A101
end_object
sketch_object TSN__1
sketch_setup Rattler solid 0.5 7 2
sketch_type Rattler
paint_zone TS A1 A10 white
sketch_add TS A1 A10
end_object
sketch_object TSN__2
sketch_setup Rattler solid 0.5 7 2
sketch_type Rattler
paint_zone TS A14 A18 white
sketch_add TS A14 A18
end_object
sketch_object TSN__3
sketch_setup Rattler solid 0.5 7 2
sketch_type Rattler
paint_zone TS A35 A51 white
sketch_add TS A35 A51
end_object

-中略-

sketch_object TSN_48
sketch_setup Rattler solid 0.5 7 2
sketch_type Rattler
paint_zone TS A81 A87 white
sketch_add TS A81 A87
end_object
sketch_object TSN_49
sketch_setup Rattler solid 0.5 7 2
sketch_type Rattler
paint_zone TS A101 0 white
sketch_add TS A101 0
end_object
</pre>

===オプション　-m===
====m=1で実行====
<pre>
sam_atom_in /Input.pdb TS
sketch_object TSH__1
sketch_setup Spiral solid 2.5 0.5 0.5 2 7 3 2
sketch_type Spiral
paint_zone TS A10 A14 red
sketch_add TS A10 A14
end_object
sketch_object TSH__2
sketch_setup Spiral solid 2.5 0.5 0.5 2 7 3 2
sketch_type Spiral
paint_zone TS A18 A35 red
sketch_add TS A18 A35
end_object
sketch_object TSH__3
sketch_setup Spiral solid 2.5 0.5 0.5 2 7 3 2
sketch_type Spiral
paint_zone TS A51 A63 red
sketch_add TS A51 A63
end_object
sketch_object TSH__4
sketch_setup Spiral solid 2.5 0.5 0.5 2 7 3 2
sketch_type Spiral
paint_zone TS A66 A70 red
sketch_add TS A66 A70
end_object
sketch_object TSH__5
sketch_setup Spiral solid 2.5 0.5 0.5 2 7 3 2
sketch_type Spiral
paint_zone TS A72 A81 red
sketch_add TS A72 A81
end_object
sketch_object TSH__6
sketch_setup Spiral solid 2.5 0.5 0.5 2 7 3 2
sketch_type Spiral
paint_zone TS A87 A101 red
sketch_add TS A87 A101
end_object
</pre>

====m=8で実行====
<pre>
sam_atom_in /Input.pdb TS
sketch_object TSN__1
sketch_setup Rattler solid 0.5 7 2
sketch_type Rattler
paint_zone TS A1 A10 white
sketch_add TS A1 A10
end_object
sketch_object TSN__2
sketch_setup Rattler solid 0.5 7 2
sketch_type Rattler
paint_zone TS A14 A18 white
sketch_add TS A14 A18
end_object
sketch_object TSN__3
sketch_setup Rattler solid 0.5 7 2
sketch_type Rattler
paint_zone TS A35 A51 white
sketch_add TS A35 A51
end_object

-中略-

sketch_object TSN_48
sketch_setup Rattler solid 0.5 7 2
sketch_type Rattler
paint_zone TS A81 A87 white
sketch_add TS A81 A87
end_object
sketch_object TSN_49
sketch_setup Rattler solid 0.5 7 2
sketch_type Rattler
paint_zone TS A101 0 white
sketch_add TS A101 0
end_object
</pre>