Graphical Open User interface_foRMulti-scale_analysis EnvironmenT

Today’s Menu
Appetizer… What is GOURMET? (powered Pre/Post processor)
Fish… What is your favorite? （desired Pre/Post processor)
Main dish… Recommendation from chef （feature of GOURMET）
Dessert… Gourmet Demo with Python & gnuplot flavored1

What is GOURMET?
Pre/Post processor which continues evolving





Free to specify the structure of data
Free to change the operation of data
Easy to control the supported engines
Easy editing and drawing of analysis data
Easy to understand other researchers' intention.
The same operations to all engines=> GOURMET

Graphical Open User Interface foR
Multiscale-analysis EnvironmenT2

Request from end usersExisting Pre/Post
The interface is made for each engine, and it isdifficult(or impossible) to use two or moreengines collaboratively.
 The interface is a fixed program, and it is difficult(or impossible) to customize it.


GOURMETGOURMET is a common interface for all engines,and offers a tool to let two or more engines work
together.
 GOURMET allows users to customize theinterface and the analysis tool.
3

Requests from the engine
developers

I do not want to spend time to make my engines“user friendly”.


I do not want to learn things to connect my engines
to GOURMET.
GOURMET offers your engine a simple interface
instantaneously. You can leave the task of making “userfriendly program” to individual users.

The rules to be obeyed to connect to GOURMET isminimal.

The data structure of my engine may change as theengine evolves.
GOURMET can adjust the change of the data structure
easily.
4What is a physical quantity?
Physicalquantity

Meaning

UDF help

Name

UDF Path

Type

UDF Type

Unit

UDF Unit

Value

UDF DataBehavior

Action file5

Features of GOURMET

UDF format defines a physical quantity
Physical meaning(Help), Name(Path), Type,Unit, Value(Data)

Action file specifies the behavior of thephysical quantity
 Message File controls Analysis engine
6How it works
UDF
filespecifies
Data structure

GOURMET
PythonLibrary

ActionMessage

fileAnalysis
Enginefilespecifies
specifies
Data structure Visualization how to control EngineResultsAnalysis
Transformation7Relationship between
GOURMET and Engines
COGNACSUSHIMUFFINPASTA…

Platform Interface Library
Data are exchanged by Interface Library

GOURMET

8Coarse grained molecular
structure builder
Specifying rules of the format convention and definition of
UDF to be created, the data can be converted to the UDF
file.
 PDB file & mol file are supported.
 Information required by the coarse grained molecular
dynamics engine is added automatically.
 Potential information (Angle, Torsion, etc.)
 Since they are described by python, you can change andadvance them easily Support format can be customized freely9Cooperation with FEM PreProcessor
General-purpose data filtering function.
The same data-conversion mechanism of themolecular structure builder is used.
 The complicated mesh data of the bulk data fileformat of NASTRAN can be read.
 Extension to a new data structure is also easy.
10Example of converted meshdataTransformation wasperformed toNASTRAN bulk fileMUFFIN3 using theconversion filter which
was created as asample, and it
displayed byGOURMET.
11

Engine manager
Starting, pausing, parameter changing, and the situation
surveillance of the registered engine on a network areavailable.
 It works on the server which offers engine execution.
 Since the message from/to the engine is UDF, it is easy toextend.
On Client
On Engine ServerEngine ManagerGOURMET

UDF
Filesruns engine
12

ActionIn GOURMET, programming by python is available.
 Flexible work can be done at the time of engine
development and analysis
 But …
 Many operations are complicated in a completed
engine system.
 Then …


Python script library management has developed.

management of the script which is created by the user.
 From ready-made to easy custom-made!


13

Data manager
Server application.
 It works on the server which offers a UDF
data control function.
On Client

UDF Managing ServerGOURMET

Data Manager
UDF
Files
14

Using Data manager

Management, transfer, and informationreference of a UDF file are available.

15

Improvements on GUI

Help



Select

Unit system conversion function. (It’s great!)

Picking

candidate data are described in UDF definition and you can choose it byGUI.

Unitexplanations are described in UDF definition, and you can refer it by GUI

Object selecting function.

Improvement 2D plot functiondata making function for graphs by Built-in GraphSheet
Also gnuplot interface library is available
16

Unit function
Many engines use non-dimensional
physical-properties value.
 But ...
Conventionally, the data conversion to nondimension unit system are needed.

Then ...
GOURMET performs the calculation.
The conversion method is defined by UDF
 There is no reason that you learn the conversion
process.
17

Example of unit conversion

Conversion and inverse transformation of unit system isavailable by GUI.
(The scale conversion for every data is also available)
18

Picking function
By selecting the drawing object displayed in3D
 Perform the defined action on the objectFor example, selection, regeneration, etc. of one
molecule.

Supports the work of analysis.

19

Example of Picking function
display the distance
between selected 2atoms.
(Animation is also
possible as it is)20

Example of plot action
The example which plots themodulus of a 1-dimensional
volume integral from thecalculation result byCOGNAC.
(Plotting is performed by onlythree actions)21

Released history
1999~ start development
 2000/6 alpha version


2001/6 beta versionMany functions with which this platform should beequipped were considered.
Reconstruction of Architecture for high speed,
minimize memory

2002/4 Release

Improvement for convenience22

Improvement- To the peoples who used the Alpha / Beta Version In speed
I/O：20 times faster Drawing:30~500 times faster(when you use memory
cache)
In using memoryQuarter(architecture has changed from a server-client tolocal calculation)

Large improvement in operability andconvenience23

Conclusion
Cooking materials has been prepared!
COGNAC, SUSHI, PASTA , MUFFIN ...

Cooking tool has been prepared!
GOURMET with Python & gnuplotHave your favorite dish!
And demonstrations as a dessert
24