JPH0488528A - Method and device for data input/output - Google Patents

Abstract

PURPOSE:To dispense with the execution of edit work by performing format conversion between an input/output data format and the format of data input/ output for processing decided in advance by an application program. CONSTITUTION:When it is judged that the data input/output between a reference file 4 of data format decided in advance is instructed, format conversion processing decided in advance is performed, and the data input/output between the reference file 4 and an application system 1 is performed. When it is judged that the data input/output between a user file 3 is instructed, the data input/ output between the user file 3 and the application system 1 is performed by reading in an instruction from an object file 2 and interpreting it, and reading in the data from the object file 2, and setting new format conversion processing based on read in data, and performing preset format conversion processing.

Description

DETAILED DESCRIPTION OF THE INVENTION <Field of Industrial Application> The present invention relates to a data input/output method and apparatus for smoothly performing data input/output in an application system regardless of the data format.

<Prior art and problems to be solved by the invention> Conventionally, in systems that perform theoretical chemical calculations using a computer and display molecules based on the results of theoretical chemical calculations, the first step is to use an application software.
A data file with a data format predetermined in the program (hereinafter referred to as the standard file)
Create.

Then, by reading the data from the reference file and performing predetermined format conversion, it is possible to obtain data on which theoretical chemical calculations can be performed. Furthermore, by performing reverse format conversion on the data obtained by performing theoretical chemical calculations, it is possible to write the data back into the original reference file. It is also possible to display molecules based on read data or the results of theoretical chemical calculations.

Therefore, if you create and store molecular data in a standard file in advance, you can read the molecular data from the standard file, perform format conversion, and then perform a predetermined theoretical chemical calculation to create a molecule based on the molecular dynamics calculation results. Structural analysis can be performed, and the molecular structure that minimizes the energy obtained as a result of the structural analysis, the molecular structure that locally minimizes the energy, etc. can be stored again in the reference file. It is also possible to display molecules in each of these states.

Therefore, structural analysis of biopolymers can be easily performed using a computer.

However, in the above system, the data format of the reference file is predetermined, so it is not possible to use the data file created by the user as is, but it is necessary to convert it to the predetermined data format. It is not easy to use because a new data file must be created. To overcome this inconvenience, it is possible to edit the application program to handle data files of any data format, but if the application program is provided to the user only as an executable module, In practice, editing work is almost impossible, and the above-mentioned disadvantages cannot be solved.

<Object of the invention> This invention was made in view of the above problems,
It is an object of the present invention to provide a new data input/output method and device that can smoothly perform data input/output in an application system regardless of the data format.

Means for Solving the Problems> To achieve the above object, the data input/output method of the present invention incorporates an external command interpretation program into an application program in which a standard input/output data format is defined, The application φ program reads data indicating the specified input/output data format from the target file by interpreting the instructions in the target file obtained by compiling the source program created in a predetermined language, and then performs the predetermined processing by the application φ program. In this method, instead of format conversion between the format of data to be input/output for a standard input/output data format and the standard input/output data format, format conversion is performed between the specified input/output data format and the standard input/output data format.

To achieve the above object, the data input/output device of the present invention is obtained by compiling a source program created in a predetermined language into an application system in which a standard input/output data format is determined. In addition, a target file storage means for storing a target file containing data indicating an instruction and a specified input/output data format, an instruction interpreting means for reading and interpreting an instruction from the target file, and an interpretation result from the instruction interpreting means as input. A data format conversion command means for outputting a data format conversion command, and a data format and standard input/output data that are input/output for predetermined processing by an application system based on the data format conversion command. and format conversion means for performing format conversion with a specified input/output data format instead of format conversion with the specified input/output data format.

With the data input/output method described above, you only need to specify the necessary instructions and input/output data format in a source program created in a predetermined language, and you can specify whether data input is data output, etc. It interprets the commands and performs format conversion between the specified input/output data format and the format of data input/output by the application program for predetermined processing, so any data created by the user - Can perform input/output to files. That is, data input/output to any data file can be easily achieved without the need for editing the application program.

With the above data input/output device, a source program created in a predetermined language is compiled to create a target file containing instructions and data indicating a specified input/output data format, and the target file is stored in the target file storage means. Store it. Then, an instruction is read from the target file, the instruction is interpreted by the instruction interpretation means, and the interpretation result from the instruction interpretation means is input, and the data format conversion command means outputs a data format conversion command.

By supplying this data format conversion command to the format conversion means, instead of format conversion between the format of data input/output by the application system for predetermined processing and the standard input/output data format. Format conversion to and from specified input/output data formats can be performed.

Therefore, there is no need to edit the application program, and data input/output to any data file can be easily achieved.

<Example> Hereinafter, embodiments will be described in detail with reference to the accompanying drawings showing examples.

FIG. 1 is a flowchart showing an embodiment of the data input/output method of the present invention, in which a user creates a source program in a predetermined language, compiles it, and creates a target file that can be directly accessed by an application system. Create it. Furthermore, this target file contains
Contains data indicating the instruction and user-specified input/output data format.

In step (2), it is determined whether data input/output to/from a predetermined data format reference file is instructed in the application system;
If it is determined that data input/output between the reference file and the application system has been instructed, in step (2), the application system performs a predetermined format conversion process to input/output data between the reference file and the application system. Perform output. Conversely, if it is determined that data input/output between the reference file and a user file with a different data format has been instructed, in step ■ the instructions are read and interpreted from the target file, and in step ■ Read data from a file, set a new format conversion process based on the read data in step ■, perform the set format conversion process in step ■, and input/output data between the user file and the application system. Do this.

As is clear from the above description, a user can write a program containing data indicating the input/output data format corresponding to a user file, compile it, and send instructions to the destination file without having to edit the application program in any way. It is only necessary to store the above data, and input/output of data in any data format can be easily achieved. As a result, even if the data format of a database that has already been created by the user is different from the standard data format defined in the application program, it can be easily read by reading the instructions and data of the target file. , can be written. Therefore, it is possible to read data from the user database, perform theoretical chemical calculations, and write the theoretical chemical calculation results back to the user database. Also, user
It is also possible to display molecules based on data read from a database, theoretical chemical calculation results, and intermediate calculation results.

Specifically, for example, the data format predetermined by the application program may include the number of atoms in the file, the date and time of file creation, the user-defined molecule registration code, version number, and the number of dummy atoms. , a header record consisting of a title, a comment, each with a fixed data length, and a sequence number, atom name,
Consists of three-dimensional coordinate values, atomic numbers, atom type numbers, user-defined data, atomic charges, bond tables, flags indicating that there is a continuation of the bond table, and an atom record with a fixed data length for each. It is. And the second
If the atoms constituting the acetic acid molecule are ordered as shown in the figure, and the molecular data is expressed in a standard format as shown in Attachment 1, no format conversion can be performed by the application program. You can perform theoretical chemical calculations, display molecules, etc. without any problems.

On the other hand, if the molecular data showing the composition of the benzene molecule were expressed as shown in Attached Table 2, it would not be possible to perform theoretical chemical calculations or display the molecule as is. In the present invention, since the above molecular data can be converted into a standard format, it is possible to perform theoretical chemical calculations and display molecules by inputting and outputting data to and from a user database and converting the format. , theoretical chemical calculation results, and molecular data corresponding to the displayed molecule structure can also be written into the user database.

<Embodiment 2> FIG. 3 is a block diagram showing an embodiment of the data input/output device of the present invention, and shows a state where it is incorporated into an application φ system for performing theoretical chemical calculations and displaying molecules.

The application system main body (1) has a target file (2), a user database (3), and data defined in the application program.
Standard file format (4), Theoretical Chemistry Calculation Department (
5) and an input file (6) for theoretical chemical calculations.

The purpose file (2) above is a source file that stores a source program created by the user in a predetermined language.
Each instruction and data obtained by compiling a program in source read from the file (21) by a compiler (22) is stored with an address assigned to each instruction and data.

The width of the above application system is the data processing unit (which performs format conversion etc. for data input/output).
11) and the read-out command from the target file (2), and execute the commands sequentially to the data processing unit (11).
A control unit (12) that issues data processing commands to the data processor, data input/output commands to the data processing unit (11), etc., and interprets whether the content read from the target file is a command or data. A target file interpreter (13) that supplies reference data for data processing to the processing unit (11) and supplies it to the control unit (12) if it is a command, and data read from the standard file (4); Alternatively, a data extraction unit (I4) extracts coordinate values, bond information data, etc. of each atom constituting the molecule based on output data from the data processing unit (11);
14), and a display section (15) that displays molecules based on the data extracted by step 14).

The operation of the application system with the above configuration is as follows.

If you want to perform input/output to a user database that you have created, and the data format of the user database is known, you can create a source file based on the known data format and the processing you want to perform. The source program is stored in (21), compiled by the compiler (22), and each instruction is
Each piece of data is stored in the target file (2) with an address assigned to it.

When input/output to the user database is specified using a keyboard (not shown) or the like, first, the target file interpreter (13) identifies whether the content read from the target file (2) is an instruction or data, and If it is data, the read instructions are sequentially supplied to the control unit (12), and if it is data, it is supplied to the user data base (3).
The data processing unit (
11).

Thereafter, the supplied command is executed in the control unit (12). If this command is to read from the user database (3), the read data is stored in the work area of the data processing unit (11), and the data processing unit (11) processes the data based on the reference data. Data processing(
Format conversion processing, etc.) and input file (6)
It is also supplied to the data extraction section (14). Based on the data supplied to the input file (6), the theoretical chemistry calculation section (5) performs necessary theoretical chemistry calculations to determine, for example, a molecular structure that minimizes energy or a molecular structure that locally minimizes energy. Calculate etc. The calculated molecular data is written to the input file (6) again. In addition, the data extraction unit (14) extracts the coordinate values of each atom constituting the molecule, bond information data, etc. from the format-converted user data, and displays the extracted data on the display unit (I5). Display the structure of the molecule by supplying it. Furthermore, the molecular data obtained in the theoretical chemistry calculation section (5) and written to the input file (6) is passed through the data processing section (11) to the data extraction section (
When supplied to Based on this, the display section (15) displays the structure of the corresponding molecule.

Conversely, if the instruction is to be executed in the control unit (12) or is to be written to the user database (3), then
Based on the data for display on the display section (15), the data extraction section (14) adds data that is not directly necessary for display and obtains molecular data in a format that can be written into a standard file. is supplied to the data processing section (11).

In the data processing unit (11), since the control unit (12) supplies instructions for writing data to the user database (3), the data processing unit (11) performs format conversion in the opposite direction to that for reading based on the reference data. to generate data that conforms to the format of the user database. Therefore, by writing this generated data into the user database (3), it is possible to update the user database (3), add data, etc.

Note that the application program is set so that there is no need for special format conversion when inputting/outputting data to/from the standard file (4).
Data input/output may be performed without intervening the data processing section (11).

As is clear from the above explanation, there is no need to edit the application program when inputting/outputting to a user database arbitrarily created by the user, and it can simply handle limited processing such as format conversion. All you need to do is create and compile a source program for the application, and even if the application program is provided only as an executable module, you can easily perform input/output to any user database and save user data. It is possible to perform theoretical chemical calculations based on , display molecular structures, etc., and also add new molecular structure data obtained by theoretical chemical calculations to the user database.

<Effects of the Invention> As described above, the first invention has a unique effect in that it is not necessary to edit the application program and data input/output to any data file can be easily achieved.

The second invention also has a unique effect in that it is not necessary to edit the application program, and data input/output to any data file can be easily achieved.

[Brief explanation of the drawing]

Fig. 1 is a flowchart showing an embodiment of the data input/output method of the present invention, Fig. 2 is a schematic diagram showing the structure of an acetic acid molecule, and Fig. 3 is a block diagram showing an embodiment of the data input/output device of the invention. figure. (2)...Object file, (11)...Data processing unit, (12)...Control unit, (13)...Object file interpretation unit Patent applicant Daikin Industries, Ltd. Agent Patent attorney Tomo Tsugawa Upper blade table 2 Number table 1

Claims (1)

[Claims] 1. An object obtained by incorporating an external instruction interpretation program into an application program with a defined standard input/output data format and compiling a source program created in a predefined language. It interprets the commands in file (2) and reads data indicating the specified input/output data format from the target file, and the application program reads the format of the data to be input/output for predetermined processing and the standard input/output data. A data input/output method characterized by performing format conversion with a specified input/output data format instead of format conversion with a format. 2. A purpose that includes instructions and data indicating a specified input/output data format obtained by compiling a source program created in a predetermined language into an application system with a specified standard input/output data format. A target file storage means (2) for storing a file, a command interpreting means (13) for reading and interpreting instructions from the target file, and outputting a data format conversion command using the interpretation results from the command interpreting means (13) as input. data format conversion command means (12) to perform data format conversion, and a format of data to be input/output by the application system for predetermined processing based on the data format conversion command, and a standard input/output data format. A data input/output device characterized in that it includes a format conversion means (11) that performs format conversion with a specified input/output data format instead of conversion.