Aug 13, 2012 Cif Reader is a software tool designed to handle CIFs from parametric refinements, with many data blocks in a single CIF describing the same structure but at a series of temperatures and pressures. In this tutorial, I explain the structure of a.CIF (Crystallographic Information File).I also explain how to interpret the data in the file to calculate the.
Structure files
The structure of a to-be-analyzed material has to be provided in one of Zeo++ compatible file format: CSSR, CUC, V1, CIF, CAR, DLP and PDB. Additional requirement for the formats is that the structure file contains the complete unit cell (P1 symmetry). Therefore, any structure represented by an assymetric unit and symmetry information has to be extended to P1 symmetry (i.e. the unit cell needs to be constructed) before it can be processed with Zeo++. CIF files can contain either the entire unit cell with all atoms or an asymmetric unit with symmetric information. In the current version the latter has to be specified in terms of a list of symmetry operations in order to have Zeo++ build the full unit cell.
Moreover Zeo++ can also read structures from MOPAC's .arc output files.
Cif File Reader Mac
Discussed file formats: CSSR | CUC | V1 | CIF |ARC and others.
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CSSR file format
CSSR format is a file format used by many molecular simulation packages and therefore it was adopted in Zeo++. A CSSR file contains unit cell definition and a list of atoms with their fractional coordinates.
An example of CSSR file for IZA's EDI zeolite is provided below:
We also noticed that CSSR files generated by Open Babel have slightly different format. In order to read those into Zeo++, please change their names to .obcssr before running Zeo++.
CUC file format (subject to change)
CUC is a custom format introduced on the course of development of Zeo++. It contains the same information as the CSSR format but it has a simpler format.The first line is a comment/title line. The second line contains periodic unit cell information: lengths of a, b and c vectors and three unit cell angels. The third and following lines specify atoms and their fractional coordinates.
An example of CUC file for IZA's EDI zeolite is provided below:
V1 file format
V1 is a custom format introducted on the course of development of Zeo++. It contains periodic unit cell definition and a list of atoms. The unit cell is defined using three vectors. It is required that y and z coordinates of the first vectors as well as z coordinate of the third vector are set to zero (vectors alligned with axis of the coordinate system). The unit cell definition is followed by an integer - a number of atoms, and then a list of atoms with their Cartesian coordinates.
An example of v1 file for IZA's EDI zeolite is provided below:
CIF file format
CIF file format is a common format for storing crystal structure information (esp. experimental data). The CIF file reader in Zeo++ is under development: it can handle most of the files but occassionally fails on misformetted CIFs. Please contact us if it happens. Alternatively, other codes (e.g. CCTBX) can be used for converting your files into CSSR or other formats handled by Zeo++.
An example of cif file for IZA's EDI zeolite.
ARC and others
The recent versions of semiempirical electronic structure code, MOPAC, can handle periodic systems. It makes it suitable to investigate porous polymers, structure of which can be also analyzed using Zeo++.
Other files formats such as .dlp, .car, .pdb can be also read by Zeo++. However, we noticed some variations in these and sometime the source code needs to be altered a bit to process a particular file.
| .res Extension - List of programs that can open .res files |
In the following table, you can find a list of programs that can open files with .res extension.This list is created by collecting extension information reported by users through the 'send report' option of FileTypesMan utility.
The product name, description, and company name are taken from the version information of the .exe file.The 'Actions' list is taken from the context menu items added to Explorer by the specified program.The 'Popularity' column displays one of the following 4 values: Low, Medium, High, and Very High, which is determined according to the number of users that sent the specified record.
| EXE Name | Product Name | Description | Company | Actions | Popularity |
|---|---|---|---|---|---|
| cfx5post.exe | open | Low | |||
| devenv.exe | Microsoft? Visual Studio? 2013 | Microsoft Visual Studio 2013 | Microsoft Corporation | Open | Low |
| devenv.exe | Microsoft Visual Studio 2017 | Microsoft Corporation | Open | Low | |
| devenv.exe | Microsoft Visual Studio .NET 2003 | Microsoft Corporation | Open | Low | |
| devenv.exe | Microsoft Visual Studio 2010 | Microsoft Corporation | Open | High | |
| devenv.exe | Microsoft Visual Studio 2013 | Microsoft Corporation | Open | Medium | |
| devenv.exe | Microsoft? Visual Studio? 2008 | Microsoft Visual Studio 2008 | Microsoft Corporation | Open | Low |
| devenv.exe | Microsoft Visual Studio 2008 | Microsoft Corporation | Open | Medium | |
| devenv.exe | Microsoft Visual Studio 2005 | Microsoft Corporation | Open | Medium | |
| devenv.exe | Microsoft Visual Studio 2012 | Microsoft Corporation | Open | Low | |
| devenv.exe | Microsoft Visual Studio 2015 | Microsoft Corporation | Open | Low | |
| DrgUnPack5.exe | Dragon UnPACKer 5 | Dragon UnPACKer 5 | ElbererhZone | open | Low |
| msdev.exe | Microsoft (R) Visual Studio | Microsoft (R) Developer Studio | Microsoft Corporation | Open with MSDEV | Medium |
| NOTEPAD.EXE | Notepad | Microsoft Corporation | edit, open | Low | |
| poide64.exe | Pelles C for Windows | Pelles C IDE | Pelle Orinius | open | Low |
| ResHacker.exe | Resource viewer, decompiler & recompiler. | open | Low | ||
| Restorator.exe | Restorator | Restorator: Edit Resources and User Interface | Bome Software | open | Low |
In the following table, you can find a list of file types information that is associated with .res extension.
| Type Name | Description | Perceived Type | ContentType | DLL/EXE File | DLL/EXE Details | Popularity |
|---|---|---|---|---|---|---|
| Compiled Resource Script | text | text/plain | resedit.dll | Visual C++ Resource Editor Package, Microsoft Corporation | Low | |
| ANSYS v160 .res File | ANSYS v160 .res File | Low | ||||
| BomeRst.res | Resource File | Restorator.exe | Restorator: Edit Resources and User Interface, Bome Software | Low | ||
| BomeRst.res | Low | |||||
| DUP5.Files | Dragon UnPACKer 5 Archive | DrgUnPack5.exe | Dragon UnPACKer 5, ElbererhZone | Low | ||
| PellesCBinaryResourceFile | Pelles C Binary Resource File | poide64.exe | Pelles C IDE, Pelle Orinius | Low | ||
| res.file | Objeto de Recurso | Falcon.exe | C++ IDE easy and complete, MZSW | Low | ||
| resfile | RES File | MSDEV.EXE | Microsoft (R) Developer Studio, Microsoft Corporation | Medium | ||
| resfile | RES-Datei | MSDEV.EXE | Microsoft (R) Developer Studio, Microsoft Corporation | Low | ||
| res_auto_file | Low | |||||
| VisualStudio.res.10.0 | Low | |||||
| VisualStudio.res.10.0 | Compiled Resource Script | resedit.dll | Visual C++ Resource Editor Package, Microsoft Corporation | High | ||
| VisualStudio.res.11.0 | Compiled Resource Script | resedit.dll | Visual C++ Resource Editor Package, Microsoft Corporation | Low | ||
| VisualStudio.res.12.0 | Compiled Resource Script | resedit.dll | Visual C++ Resource Editor Package, Microsoft Corporation | Medium | ||
| VisualStudio.res.14.0 | Compiled Resource Script | resedit.dll | Visual C++ Resource Editor Package, Microsoft Corporation | Low | ||
| VisualStudio.res.7.1 | Compiled Resource Script | resedit.dll | Visual C++ Resource Editor Package, Microsoft Corporation | Low | ||
| VisualStudio.res.8.0 | Compiled Resource Script | resedit.dll | Visual C++ Resource Editor Package, Microsoft Corporation | Medium | ||
| VisualStudio.res.8.0 | Low | |||||
| VisualStudio.res.9.0 | Compiled Resource Script | resedit.dll | Visual C++ Resource Editor Package, Microsoft Corporation | High |
| Registry keys related to this extension |
HKEY_CLASSES_ROOT.res
HKEY_CLASSES_ROOT
HKEY_CLASSES_ROOTANSYS v160 .res File
HKEY_CLASSES_ROOTBomeRst.res
HKEY_CLASSES_ROOTDUP5.Files
HKEY_CLASSES_ROOTPellesCBinaryResourceFile
Cif File Reader Pro
HKEY_CLASSES_ROOTres.file
HKEY_CLASSES_ROOTresfileHKEY_CLASSES_ROOTres_auto_file
HKEY_CLASSES_ROOTVisualStudio.res.10.0
HKEY_CLASSES_ROOTVisualStudio.res.11.0
HKEY_CLASSES_ROOTVisualStudio.res.12.0
HKEY_CLASSES_ROOTVisualStudio.res.14.0
HKEY_CLASSES_ROOTVisualStudio.res.7.1
Cif File Reader Online
HKEY_CLASSES_ROOTVisualStudio.res.8.0
HKEY_CLASSES_ROOTVisualStudio.res.9.0
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