Diamond 4 分子結構軟體
- Diamond 4 分子結構軟體
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類別生化統計分析軟體
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介紹Diamond是傑出的分子和晶體結構顯示軟體.它結合了多種功能,可以用於含有晶體結構數據的工作,適用於教育,科學研究以及出版。Diamond像其它的軟體一樣不僅可以畫出精密的分子和晶體結構圖片,它還有一系列拓展的功能,它可以讓你很容易的從一套基本結構參數(晶胞,空間群和原子的位置)中模擬任意部分的晶體結構。
Diamond 4 Molecular Structure Software
Automatic and batch structure picture creation
• "Auto Picture Creator" docking pane automatically
ap plieschan ges in building options, picture design
and viewing direction directly to the structure
picture.
• Definition and application of "design schemes"
(style sheets).
• Enhanced automatic structure picture creation.
• "Building schemes" (in Diamond 3 called "Auto-
Build") and"Picture Creation Assistant" extended
for packing diagram,and contact and H-bond
options.
Enhanced productivity
• "Grab mode": New mode for more intuitive rotation,
shifting or zooming during exploration of a crystal
or molecular structure.
• Neighbouring preview of atoms and molecules
around the atom (bond, molecule) under mouse
cursor.
• Several options to use the mouse wheel to change
properties(enlargement factor, zoom in/out,
change atom radii) or to change surroundings
(blow up polyhedra, expand molecule cluster, etc.).
• Improved evaluation of bonding spheres
(connectivity).
• "Atomic environment" as additional (optional)
criterion when filling a coordination sphere or
adding coordination polyhedra.
• Determination of atom site environments basing
upon Dirichlet domains (Voronoi polyhedra).
• Support of disorder parts to avoid unwanted
connections between atoms of different parts.
• Acceleration of structure picture drawing.
Anti-aliasing.
• Improved selection of objects from the structure
picture(additive/subtractive selection).
• Selection filter for object types to avoid inadvertent
matching of wrong objects.
• Atom design can be assigned to individual sites
(rather than to atom groups only).
• Random distribution of mixed sites' components
(see "Atom Group and Site Designs" dialog).
Extended functionality for molecules
and polymers
• Packing diagram: Several options to create
(cell range, sphere,slab, or slice of molecules)
and how far to include molecules.
• Connectivity dialog: Additional pages to define
non-bonding contacts and forimproved handling
of H-bonds.
• Connection parameters, usually imported from
"_geom_bond_xxx", "_geom_contact_xxx", and
"_geom_hbond_xxx" loops in CIF.
• Improved function to complete molecular
fragments. New dialog to generate (symmetry
-equiva lent) molecules.
• Search for molecules in the neighbourhood of
an atom or molecule.
• Expand or reduce clusters of molecules.
• Grow or cut molecular fragments or polymers
step-by-step(that means: sphere by sphere).
• Pump up or shrink multiple coordination spheres
around selected atoms (especially for polymers).
New polyhedron functions
• "Atomic environment" as new optional criterion to
define the coordination polyhedron's atoms.
• Enhanced construction from atoms or bonds.
• Combination or splitting of polyhedron faces
by clicking.
• Copy and paste of polyhedra between atoms
of same site.
• Creation of Voronoi polyhedra.
Searching for structure data
• Access to the crystal structure database COD
("CrystallographyOpen Database") including
(amongst others) AMCSD ("American Mineralogist
Crystal Structure Database") as well as CIF files from
the IUCr journals.
• Small database of most frequent (inorganic)
structure types, e.g.
• to insert data from or ready-to-use structure
pictures from.
• Improved searching of Diamond documents
and structure files on your hard disk.
Improved user interface
• Better integration and correlation of the
different views (structure picture, tables,
powder pattern, etc.).
• Editing of a structure picture side-by-side
with the other pictures'thumbnails in a multiple
picture document.
• Enhanced possibilities to preview, resize, and
arrange structure picture thumbnails.
• Color coding of structural parameter sets.
• Powder pattern, data sheet (brief or
comprehensive), and distances table beneath
structure picture graphics with
enhanced correlation possibilities (e.g.
distances around atoms currently selected in
structure pictures)
• Configurable data sheet.
• "Atom list": Hierarchical list of atom groups, atom
sites, and
created atoms of structure picture, e.g. to edit
properties and designs or to select from.
• New tables for created molecules (or fragments)
as well as for bond, H-bond, and contact parameters.
• Atomic parameters dialog with report-like representa
tion of atoms (which can be grouped for sites), with
items that can be edited directly in the report.
• "Recent pictures": Access the latest viewed and/or
edited structure pictures - from current as well as
earlier Diamond sessions.
• "Undo buffer": Undo/Redo can be done now with
multiple steps together, assisted by thumbnail
pictures of the previous conditions.
• Full screen view of structure picture.
Special functions
• Improved recording of structure pictures to create
video sequences from.
• Animated POV-Ray pictures or video sequences
from POV-Ray pictures.
• Export of structure picture as 3D model in Wavefront
OBJ and STL format.
• Start page with news channel and thumbnails of
recently viewed structure pictures.
• User-defined symmetry. Visualization of symmetry
elements.
• Bond valences.
• Optional calculation of powder pattern using
Debye formula basing upon the atoms currently
present in the structure picture.
系統需求
Personal Computer with Microsoft Windows XP, Windows Vista, Windows 7, Windows 8/8.1 or Windows 10 operating system (note: does not run with Windows RT and does not run with Windows 10 when in "S mode")
Microsoft Internet Explorer 8 or higher
CPU:
Intel or AMD (or compatible) processor with "x86" instruction set
RAM:
1 GB of RAM
HD:
3.8 GB of free disk space (6 GB during installation procedure, for unpacking of Crystallography Open Database)
OTHER:
Graphics resolution of 1024 x 768 pixels with 32,768 colors ("High Color") or higher (1280 x 800 pixels or more recommended)
DVD-ROM drive (for installation from DVD)
Microsoft-compatible mouse
Diamond 4 分子結構軟體
自動和批量結構圖片創建
• “自動圖片創建器”對接窗格自動將建築選項、圖片設計和
查看方向的更改直接應用於結構圖片。
• “設計方案”(樣式表)的定義和應用。
• 增強的自動結構圖創建。
• “構建方案”(在鑽石 3 中稱為“自動構建”)和“圖片創建助手
”擴展為包裝圖,以及接觸和 H 鍵選項。
提高生產力
• “抓取模式”:在探索晶體或分子結構過程中更直觀的旋轉、
移動或縮放的新模式 。
• 鼠標光標下原子(鍵、分子)周圍原子和分子的相鄰預覽
• 使用鼠標滾輪更改屬性(放大係數、放大/縮小、更改原子
半徑)或更改環境(炸毀多面體、擴展分子簇等)的幾個
選項。
• 改進了對鍵合球體的評估(連接性)。
• “原子環境”作為填充配位球或添加配位多面體時的附加
(可選)標準。
• 基於狄利克雷域(Voronoi 多面體)確定原子位點環境。
• 支持無序部分以避免不同部分的原子之間出現不必要的連接。
• 結構圖繪製加速。抗鋸齒。
• 改進了從結構圖中選擇對象(加法/減法選擇)。
• 對像類型的選擇過濾器,以避免無意中匹配錯誤的對象。
• 原子設計可以分配給單個站點(而不是僅分配給原子組)。
• 混合站點組件的隨機分佈(參見“原子組和站點設計”對話
框)。
分子和聚合物的擴展功能
• 堆積圖:創建的幾個選項(細胞範圍、球體、平板或分子切 片)以及包含分子的距離。
• 連接對話框:定義非鍵合接觸和改進 H 鍵處理的附加頁面。
• 連接參數,通常從 CIF 中的“_geom_bond_xxx”、“_geom
_contact_xxx”和“_geom_hbond_xxx”循環導入。
• 改進了完成分子片段的功能。生成(對稱等效)分子的新對
話框。
• 在原子或分子附近搜索分子。
• 擴大或減少分子簇。
• 逐步生長或切割分子片段或聚合物(即:逐個球體)。
• 在選定的原子周圍泵起或收縮多個配位球(特別是對於聚
合物)。
新的多面體函數
• “原子環境”作為定義配位多面體原子的新可選標準。
• 原子或鍵的增強結構。
• 通過單擊組合或拆分多面體面。
• 在同一位置的原子之間複製和粘貼多面體。
• 創建 Voronoi 多面體。
搜索結構數據
• 訪問晶體結構數據庫COD(“晶體學開放數據庫”),
包括(除其他外)AMCSD(“美國礦物學家晶體結構
數據庫”) 以及來自 IUCr 期刊的CIF 文件。
• 最常見(無機)結構類型的小型數據庫,例如插入數據
或隨時可用的結構圖片。
• 改進了對硬盤上 Diamond 文檔和結構文件的搜索。
改進的用戶界面
• 更好地整合和關聯不同的視圖(結構圖、表格、粉末圖案 等)。
• 在多圖片文檔中與其他圖片的縮略圖並排編輯結構圖片。
• 增強了預覽、調整大小和排列結構圖片縮略圖的可能性。
• 結構參數集的顏色編碼。
• 粉末圖案、數據表(簡要或全面)和結構圖片下方的距離表, 具有增強的相關性(例如,結構圖片中當前選擇的原子周圍
的距離)。
• 可配置的數據表。
• “原子列表”:原子組、原子位點和創建的原子結構圖的分層
列表,例如編輯屬性和設計或從中選擇。
• 創建的分子(或片段)以及鍵、H 鍵和接觸參數的新表。
• 原子參數對話框,帶有類似報告的原子表示(可以按位點分 組),其中的項目可以直接在報告中編輯。
• “最近的圖片”:訪問最新查看和/或編輯過的結構圖片
- 來自當前和較早的 Diamond 會議。
• “撤消緩衝區”:現在可以通過多個步驟一起完成撤消/重做,
並輔以先前條件的縮略圖 。
• 結構圖全屏查看。
特殊功能
• 改進記錄結構圖片以創建視頻序列。
• 動畫 POV-Ray 圖片或來自 POV-Ray 圖片的視頻序列。
• 將結構圖導出為 Wavefront OBJ 和 STL 格式的 3D 模型。
• 帶有新聞頻道和最近查看的結構圖片縮略圖的起始頁。
• 用戶定義的對稱性。對稱元素的可視化。
• 鍵價。
• 根據結構圖中當前存在的原子,使用德拜公式計算粉末圖案
的可選計算。
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