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{{#include general.md}} | ||
{{#include sphere.md}} | ||
{{#include cartoon.md}} | ||
{{#include surface.md}} |
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## surface描画関連 | ||
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### surface_best | ||
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> **surface_best** (float, default: 0.25) is a tuning parameter that should not need to be modified. | ||
一応設定値として存在していますが、通常は変更する必要はありません。 | ||
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### surface_carve_selection | ||
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> (string, default: blank) is the named selection of atoms about which the surface is carved. | ||
`surface_carve_selection`と`surface_carve_cutoff`の設定により、分子表面の描画を原子選択の近傍に制限することができます。原子のサブセットに対してのみsurface表現を表示する場合とは異なり、描画は原子レベルではなく頂点(surface point)レベルで制御されます。 | ||
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`surface_carve_selection`の値は(`select`で作成した)named selectionオブジェクトでなければなりません。つまり、`chain A`のような選択式は使うことができません。 | ||
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以下に、`surface_carve_selection`を使ってsurfaceを描画したときと、使わずに`show surface`で描画したときの違いを示します。 | ||
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`surface_carve_selection`でリガンド周辺の5 Å以内の原子を選択し、`surface_carve_cutoff`を5.0に設定してsurfaceを描画したとき。こちらは頂点 (surface point) レベルで描画が制御されます。 | ||
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```shell | ||
# PDB ID: 8z7zのロード | ||
fetch 8z7z, async=0 | ||
# リガンド分子(VIB)をcarveseleオブジェクトとして選択 | ||
select carvesele, organic | ||
# リガンド周辺の5 Å以内の原子をsurface_carve_selectionで選択 | ||
set surface_carve_selection, carvesele | ||
set surface_carve_cutoff, 5 | ||
# surfaceを描画 | ||
show surface | ||
# 見た目の調整 | ||
# mesh表示 | ||
set surface_type, 2 | ||
set surface_color, white | ||
bg_color white | ||
ray | ||
``` | ||
<img src="image/surface/surface_carve_sele1.png" alt="surface_carve_selection1" width="600"/> | ||
使用しない場合。こちらは原子レベルで描画が制御されます。 | ||
```shell | ||
# PDB ID: 8z7zのロード | ||
fetch 8z7z, async=0 | ||
# リガンド分子(VIB)をcarveseleオブジェクトとして選択 | ||
select carvesele, organic | ||
show surface, all within 5 of carvesele | ||
# mesh表示 | ||
set surface_type, 2 | ||
set surface_color, white | ||
bg_color white | ||
ray | ||
``` | ||
<img src="image/surface/surface_carve_sele2.png" alt="surface_carve_selection2" width="600"/> | ||
`surface_carve_selection`を使うほうが、5Å近傍の表面をより正確に表現できている感じがします(ちょっとこの例だとわかりにくいかもしれませんが……)。 | ||
### surface_carve_cutoff | ||
> **surface_carve_cutoff** (float, default: 0.0) controls the cutoff distance from `surface_carve_selection` atoms which surface points must meet to be included in the carved surface. | ||
`surface_carve_selection`で選択された原子からの距離がこの値よりも大きい場合、その点は刻んで彫り取った表面に含まれません。 | ||
### surface_carve_normal_cutoff | ||
> (float, default: -1.0) controls the dot product threshold from `surface_carve_selection` atoms which surface points must meet to be included in the carved surface. | ||
carveされた表面の法線ベクトルと`surface_carve_selection`で選択された原子との間の角度がこの値よりも小さい場合、その点は彫り取った表面に含まれません。 | ||
### surface_carve_state | ||
> (integer, default: 0) is the controlling state for surface carving. By default, the corresponding coordinate set state is used. | ||
### surface_cavity_mode | ||
`surface_cavity_mode`はPyMOLのcavity描画方法を変更します。通常`0`または`1`です。デフォルトは`0`で、全体のcavityを描画します。`1`に設定すると、反転したcavityを描画します。タンパク質のリガンドが入るような空隙を描画する際に便利です。 | ||
```shell | ||
set surface_cavity_mode, 1 | ||
``` | ||
以下の図ではわかりやすさのため`surface_color`を`cyan`に設定しています。 | ||
|surface_cavity_mode=0|surface_cavity_mode=1| | ||
|---|---| | ||
|![cavity_0](./image/surface/surface_cavity_0.png)|![cavity_0](./image/surface/surface_cavity_1.png)| | ||
### surface_cavity_cutoff | ||
> (float, default: 0.0) controls the cutoff distance from `surface_carve_selection` atoms which surface points must meet to be included in the carved surface. | ||
`surface_cavity_cutoff`は`surface_carve_selection`で選択された原子からの距離がこの値よりも大きい場合、その点は刻んで彫り取った表面に含まれません。 | ||
### surface_cavity_radius | ||
surface表示をしたときのcavityの半径を設定します。デフォルトは`7.0`です。`surface_cavity_mode`が`1`のときに有効のようです。 | ||
|surface_cavity_radius=3.0|surface_cavity_radius=7.0| | ||
|---|---| | ||
|![cavity_rad3](./image/surface/surface_cavity_rad_3.png)|![cavity_rad7](./image/surface/surface_cavity_1.png)| | ||
### surface_circumscribe | ||
### surface_clear_cutoff | ||
### surface_clear_selection | ||
### surface_clear_state | ||
### surface_color | ||
### surface_color_smoothing | ||
### surface_color_smoothing_threshold | ||
### surface_debug | ||
### surface_miserable | ||
### surface_mode | ||
### surface_negative_color | ||
### surface_negative_visible | ||
### surface_normal | ||
### surface_optimize_subsets | ||
### surface_poor | ||
### surface_proximity | ||
### surface_quality | ||
### surface_ramp_above_mode | ||
### surface_residue_cutoff | ||
### surface_smooth_edges | ||
### surface_solvent | ||
### surface_trim_cutoff | ||
### surface_trim_factor | ||
### surface_type | ||
### surface_use_shader |