Header File

A C++ include file is a primitive form of package. Header files or groups of them can implement requirements expressed by a Catalysis model package. ANSI C++ has the namespace construct, which provides somewhat better packaging facilities. 

Experimental details of crystallization are recorded in many header files, which can inform the would-be user of a structure of, for example, the pH at which the crystal was crystallized. This can aid in the interpretation of protonation states of residues around the binding site. 

In Figure A.l we show a simple MPI program, written in C, illustrating several basic MPI calls used in most MPI programs to manage the MPI execution environment. The program includes the header file mpi.h... 

The header file consists of all the Inc lude and define statements ... 

This is an example of an include directive, which is used to import C++ code that is found in other files into the current file. In this case, we are including the header file iostream which is part of the C++ standard library and contains functionality for input and output. It is necessary to include this header if you want to use this functionality. The next line is... 

NACE International has drawn up a Standard Recommended Practice [RP0792-92] for the format of computerized close interval survey data. These guidelines describe a general organization for CIPS data, apphca-ble to both mainframe and personal computers. According to these recommendations, each data file containing the on and off potential values should be supplemented with the following information, in the form of a separate header file or a header incorporated into the data file ... 

Each record in this category can appear only once in a PDB file and it occupies exactly one line. Examples of such records arc HEADER - the starting record of each PDB file discussed in detail below, END - the last (terminating) record, and CRYSTl - describing the crystallographic cell. 

The fir.-fit line of the file (see Figure 2-110) - the HEADER record - hold.s the moleculc. s classification string (columns 11-50), the deposition date (the date when the data were received by the PDB) in columns 51-59, and the PDB (Dcode for the molecule, which is unique within the Protein Data Bank, in columns 63-66. The second line - the TITLE record - contains the title of the experiment or the analysis that is represented in the entry. The subsequent records contain a more detailed description of the macromolecular content of the entiy (COMPND), the biological and/or chemical source ofeach biological molecule in the entiy (SOURCE), a set ofkeywords relevant to the entiy (KEYWDS). information about the experiment (EXPDTA), a list of people responsible for the contents of this entiy (.AUTHOR), a history of modifications made to this entiy since its release (REVDAT), and finally the primaiy literature citation that describes the experiment which resulted in the deposited dataset ()RNL). 

The JCAMP-DX file format is split into the sections CORE and NOTES with the intention of keeping less important data separated from the essential content. The CORE itself contains CORE HEADER and CORE DATA. NOTES are just between HEADER and DATA (see Figure 4-4 for an example). 

The raw data table is displayed with the numbers on a white background and the headers and index on a gray one a yellow How-to-Procede panel gives instructions, respectively confirms choices two white panels display the file size and the presently selected rounding option. 

Instructions) and (Import Data from Excel) allow a portion of an Excel spreadsheet to be copied into a SMAC-data file the necessary steps are as follows (1) open the Excel file, mark the range to be copied and press [Copy] (2) open DATA and create a new or open an existing data file (3) select (Input Data) (Import Data from Excel) and position the cursor on an appropriate cell, e.g. cell (1,1). The imported data replaces any data that was in that cell range. If the imported cell range needs more columns or rows than are presently available, the data array is correspondingly increased in size. Headers and dimensions can be added later. 

Each data collection task creates a file of output data (the diffraction data file in Figure 3). The file header contains information from the specimen database and parameters set by the data collection task using the data in the run database. The diffraction data files are, therefore, completely self-contained. 

At the present time the only online facility that we provide for analyzing the data is the display function, which provides graphical outputs tailored to the data in the diffraction data files. The user specifies the run number for the data he wishes to plot. The display program then loads the header from the appropriate data file and determines what kind of plot to display. The user can dump the resulting plot to the printer to provide a record of his experiment. The "revise file" function can be used to create auxiliary files for plotting selected features of the data. 

This file may be a part of the scattering pattern file or a file of its own. For the sake of easy viewing the monitor data are, in general, human-readable text ( ASCII—header or ASCII —file ). 

After you have collected the first scattering patterns check that the data files have arrived in the expected directories. Check the size of the files. Open the ASCII files or the ASCII headers in a text editor and check that the environmental data have arrived in the files. Vary environmental parameters in test measurements and check that the values in the ASCII files vary accordingly. If possible, calibrate environmental parameters (e.g., sample temperature, straining force, cross-bar position). Ask the beamline staff to demonstrate what they tell you. Double check Otherwise your effort may be wasted. 

Initially, these simple systems only needed to manage the acqnired raw data files, method files, resnlt files, and report files. The raw data files contained the raw x- coordinates of the detector signal, and also contained basic information abont the sample called header information . The method file contained basic A/D control information, the parameters nsed for peak integration, as well as calibration information if the assay performed quantitation against a standard cnrve. The resnlt generated was often a separate file that contained all of the calculated or quantitated... 

Each file must contain the file header shown betow ... 

CENTRIFUGAL PUMP NEUTRAL FILE EXCHANGE VERSION 1.0 BEGIN HEADER DATA — File Header Data here see spedfication ... 

END HEADER DATA and the end of file identifier FILE ENDS... 

Figure 10.22—Example of a JCAMP.DX file read by a word processor. This file corresponds to the spectrum in Fig. 10.1. The header contains information about the spectrum and the data points are organised in sequences of 6 values. Only a few values have been retained.

HEADER and TITLE lines, containing the file name, date, and a brief title. 

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