This is help for version 1.0.14.11.28 or newer. The help text for other versions can be viewed using the --help command when running the application.

Running the Service

The service can be executed using the command (latest .NET Framework required):

WebChemistry.MotiveQuery.Service.exe workingFolder configuration.json

In Linux (where available) and MacOS, the latest version the Mono Framework must be used to run the application:

mono WebChemistry.MotiveQuery.Service.exe workingFolder configuration.json

Alternatively, on Linux and MacOS, an official version of .NET Framework should become available during 2015.

Configuration

The configuration is specified using the JSON format.

Configuration Example

This is the general shape of the JSON input configuration.

{
  "InputFolders": [
    "c:\\TestData\\PDB\\SampleSet1"
  ],
  "Queries": [
    {
      "Id": "my_id",
      "QueryString": "Residues(\"NAG\")"
    }
  ],
  "StatisticsOnly": false,
  "CSAPath": "c:\\data\\csa.dat",
  "MaxParallelism": 8
}

There has to be exactly one configuration file for each validation run. Every value, as well as settings' names, is surrounded in quotation marks (" " or ' '). Backslashes (\) have to be escaped (\\). File system paths can be absolute as well as relative (/ works as well in paths).

Attributes

InputFolders [ String[] ]

Queries [ QueryInfo[] ]

StatisticsOnly [ Boolean ]

CSAPath [ String ]

MaxParallelism [ Int32 ]

General Output Structure

WorkingDirectory - Working directory of the application.

result - Directory containing the result of the computation.

log.txt - Contains the console output of the application.
status.json - Contains general information of the computation (running time, version, etc.).