「pdb2ucd」の版間の差分
提供: Eospedia
(ページの作成:「'''pdb2ucd'''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...」) |
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== 実行例 == | == 実行例 == | ||
| + | ===入力ファイルの画像=== | ||
| + | <table> | ||
| + | <tr> | ||
| + | <td>[[画像:Input-pdb2ucd.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> | ||
| + | 960 952 4 0 0 | ||
| + | 0 -18.767000 -9.014000 -0.361000 | ||
| + | 1 -15.620000 -6.939000 -0.865000 | ||
| + | 2 -12.937000 -9.315000 0.384000 | ||
| + | 3 -9.603000 -9.708000 -1.390000 | ||
| + | 4 -8.857000 -11.094000 -4.846000 | ||
| + | 5 -7.661000 -14.707000 -4.996000 | ||
| + | 6 -4.360000 -13.223000 -6.188000 | ||
| + | 7 -1.763000 -13.239000 -3.408000 | ||
| + | 8 1.092000 -12.028000 -5.603000 | ||
| + | 9 1.083000 -9.230000 -8.186000 | ||
| + | 10 4.280000 -9.567000 -10.223000 | ||
| + | |||
| + | -中略- | ||
| + | |||
| + | 950 15.134000 7.193000 -4.225000 | ||
| + | 951 13.490000 4.287000 -6.002000 | ||
| + | 952 15.675000 1.398000 -4.858000 | ||
| + | 953 19.422001 1.679000 -5.794000 | ||
| + | 954 20.091000 3.877000 -2.672000 | ||
| + | 955 21.035999 2.137000 0.623000 | ||
| + | 956 18.771000 3.464000 3.385000 | ||
| + | 957 20.106001 6.936000 4.179000 | ||
| + | 958 17.704000 9.685000 5.276000 | ||
| + | 959 15.436000 11.284000 2.675000 | ||
| + | 0 1 line 0 1 | ||
| + | 1 1 line 1 2 | ||
| + | 2 1 line 2 3 | ||
| + | 3 1 line 3 4 | ||
| + | 4 1 line 4 5 | ||
| + | 5 1 line 5 6 | ||
| + | 6 1 line 6 7 | ||
| + | 7 1 line 7 8 | ||
| + | 8 1 line 8 9 | ||
| + | 9 1 line 9 10 | ||
| + | 10 1 line 10 11 | ||
| + | |||
| + | -中略- | ||
| + | |||
| + | 940 1 line 947 948 | ||
| + | 941 1 line 948 949 | ||
| + | 942 1 line 949 950 | ||
| + | 943 1 line 950 951 | ||
| + | 944 1 line 951 952 | ||
| + | 945 1 line 952 953 | ||
| + | 946 1 line 953 954 | ||
| + | 947 1 line 954 955 | ||
| + | 948 1 line 955 956 | ||
| + | 949 1 line 956 957 | ||
| + | 950 1 line 957 958 | ||
| + | 951 1 line 958 959 | ||
| + | 4 1 1 1 1 | ||
| + | TemperatureFactor, A2 | ||
| + | ChainID, | ||
| + | ResNum, | ||
| + | CA, | ||
| + | 0 3.530000 65.000000 1.000000 1.000000 | ||
| + | 1 3.040000 65.000000 2.000000 1.000000 | ||
| + | 2 0.810000 65.000000 3.000000 1.000000 | ||
| + | 3 0.580000 65.000000 4.000000 1.000000 | ||
| + | 4 0.520000 65.000000 5.000000 1.000000 | ||
| + | 5 0.680000 65.000000 6.000000 1.000000 | ||
| + | 6 0.400000 65.000000 7.000000 1.000000 | ||
| + | 7 0.440000 65.000000 8.000000 1.000000 | ||
| + | 8 0.430000 65.000000 9.000000 1.000000 | ||
| + | 9 0.360000 65.000000 10.000000 1.000000 | ||
| + | 10 0.520000 65.000000 11.000000 1.000000 | ||
| + | |||
| + | -中略- | ||
| + | |||
| + | 950 3.570000 65.000000 111.000000 1.000000 | ||
| + | 951 3.230000 65.000000 112.000000 1.000000 | ||
| + | 952 4.980000 65.000000 113.000000 1.000000 | ||
| + | 953 5.630000 65.000000 114.000000 1.000000 | ||
| + | 954 6.700000 65.000000 115.000000 1.000000 | ||
| + | 955 9.310000 65.000000 116.000000 1.000000 | ||
| + | 956 10.460000 65.000000 117.000000 1.000000 | ||
| + | 957 11.400000 65.000000 118.000000 1.000000 | ||
| + | 958 12.900000 65.000000 119.000000 1.000000 | ||
| + | 959 12.260000 65.000000 120.000000 1.000000 | ||
| + | </pre> | ||
2013年11月12日 (火) 06:57時点における版
オプション一覧
メインオプション
| オプション | 必須項目/選択項目 | 説明 | デフォルト |
|---|---|---|---|
| -i | 必須 | 入力ファイル | NULL |
| -o | 必須 | 出力ファイル | NULL |
| -c | 選択 | コンフィグファイル設定 | NULL |
| -m | 選択 | モードを設定 | 0 |
| -h | 選択 | ヘルプを表示 |
モードの詳細
| モード | 説明 |
|---|---|
| 0 |
実行例
入力ファイルの画像
 |
重心 最大半径 |
-4.617250e-01 -2.186292e-01 -5.402542e+00 3.823869e+01 |
オプション必須項目のみの場合
960 952 4 0 0 0 -18.767000 -9.014000 -0.361000 1 -15.620000 -6.939000 -0.865000 2 -12.937000 -9.315000 0.384000 3 -9.603000 -9.708000 -1.390000 4 -8.857000 -11.094000 -4.846000 5 -7.661000 -14.707000 -4.996000 6 -4.360000 -13.223000 -6.188000 7 -1.763000 -13.239000 -3.408000 8 1.092000 -12.028000 -5.603000 9 1.083000 -9.230000 -8.186000 10 4.280000 -9.567000 -10.223000 -中略- 950 15.134000 7.193000 -4.225000 951 13.490000 4.287000 -6.002000 952 15.675000 1.398000 -4.858000 953 19.422001 1.679000 -5.794000 954 20.091000 3.877000 -2.672000 955 21.035999 2.137000 0.623000 956 18.771000 3.464000 3.385000 957 20.106001 6.936000 4.179000 958 17.704000 9.685000 5.276000 959 15.436000 11.284000 2.675000 0 1 line 0 1 1 1 line 1 2 2 1 line 2 3 3 1 line 3 4 4 1 line 4 5 5 1 line 5 6 6 1 line 6 7 7 1 line 7 8 8 1 line 8 9 9 1 line 9 10 10 1 line 10 11 -中略- 940 1 line 947 948 941 1 line 948 949 942 1 line 949 950 943 1 line 950 951 944 1 line 951 952 945 1 line 952 953 946 1 line 953 954 947 1 line 954 955 948 1 line 955 956 949 1 line 956 957 950 1 line 957 958 951 1 line 958 959 4 1 1 1 1 TemperatureFactor, A2 ChainID, ResNum, CA, 0 3.530000 65.000000 1.000000 1.000000 1 3.040000 65.000000 2.000000 1.000000 2 0.810000 65.000000 3.000000 1.000000 3 0.580000 65.000000 4.000000 1.000000 4 0.520000 65.000000 5.000000 1.000000 5 0.680000 65.000000 6.000000 1.000000 6 0.400000 65.000000 7.000000 1.000000 7 0.440000 65.000000 8.000000 1.000000 8 0.430000 65.000000 9.000000 1.000000 9 0.360000 65.000000 10.000000 1.000000 10 0.520000 65.000000 11.000000 1.000000 -中略- 950 3.570000 65.000000 111.000000 1.000000 951 3.230000 65.000000 112.000000 1.000000 952 4.980000 65.000000 113.000000 1.000000 953 5.630000 65.000000 114.000000 1.000000 954 6.700000 65.000000 115.000000 1.000000 955 9.310000 65.000000 116.000000 1.000000 956 10.460000 65.000000 117.000000 1.000000 957 11.400000 65.000000 118.000000 1.000000 958 12.900000 65.000000 119.000000 1.000000 959 12.260000 65.000000 120.000000 1.000000
