carine cr ystallographycarine.crystallography.pagesperso-orange.fr/... · chemistry and materials...

CaRIne Crystallography

17 rue du moulin du roy

60300 SENLIS

FRANCE

(+33) 3 44 53 44 67

[email protected]

http://pro.wanadoo.fr/carine.crystallography/

Versions 4.0 and 3.1

Dear Madam or Sir,

CaRIne Crystallography software wasdeveloped since 1989 and is used bythousands of persons around the world forteaching, research and edition. It is nowavailable in a totally rethought version. Thefirst part of this new version 4.0 is focused on3D modelisation of cells, crystals, surfaces,grain boundaries and interfaces.

The new 4.0 version has an architecture anda graphic user interface which will, later on,allow an easy and very powerful integration(multi-tasks) of the simulation and analysismodules such as: stereographic projections,X-Ray diffraction on powders and singlecrys-tals, reciprocical lattices in 3D and 2D, adedicated module of electronic diffraction butalso a good assistance in writing out reports.As long as these modules will not beavailable, the 3.1 version will be deliveredwith the 4.0 version. The different files of bothversions (3.1 and 4.0) are of course compati-bles.

The authors,Cyrille Boudias and Daniel Monceau

CaRIne Crystallography is a software whichinteractively deals with different geometricalrepresentation of crystals :

Those different functions are usually dividedin several software. CaRIne brings themtogether in a friendly interface. This is timeand cost saving. Moreover CaRIne displaysin a clear way the relations which existbetween the different representations whichis all the most appreciated among theteaching world.

CaRIne is curently used in 30 countries bymore than 1500 teams and laboratories forresearch and teaching in the physics andchemistry and materials science fields.

The 4.0 CaRIne software is organisedaround modular and upgradable projectswhich allow the addition of new modules forthe next 4.x versions to come withoutmodifying at all the software organisation.

The different projects also allow you to saveyour work in its integrity and even to send itto one of your colleagues or to students bysimply making a copy of a file directory.

To be even more modular, CaRIne 4.0 corehas been completely rethought. Eachelement of a project is an autonomousprocess (thread). The elements of a projectare waiting for events (request for rebuilding,refreshment) and thus give the hand to theuser during execution. Several elements ofdifferent projects can deal with a same eventin parallel. For instance, adding an atom inan cell generates a rebuilding event and thisevent can be sent simultaneously to differentgraphic representations defined from thecell, that is to say, that all the crystalsoriginally built from this cell are updatedsimultaneously and instantaneously !

The creation tools of the cell are completedby many options. It is possible to choose anequivalent position generator among the 14Bravais lattices and the 230 space groups.The equivalent position generator defines

real lattices in 3D,

interfaces, grain boundariesmulti-layers,

reciprocal lattices in 2D and 3DX-Ray diffraction patterns(XRD)

surfaces,,

stereographic projection,,

A fullproof and opened architecture

Multi-tasks : reactivity, rapidity,

efficency

More and more performing objects

the lattice and the node listis generated automatical-ly.

In the 4.0 version thenodes of the lattice areobjects as a whole, whichis very important forteaching : indeed it is easyto build up a crystal bycombining a lattice ofpoints and a motif. Themotif of a cell has not onlya list of different atompositions but also a list ofbonds between atoms anda list of coordinationpolyhedrons. The bondsand the polyhedrons areautomatically searchedfor each building up of acrystallographic represen-tation.

Many interactive tools have been added tomodify or create 3D representations ofcrystals (interactive bond and polyhedronsearching, distance indications...).

During the construction of a 3D representa-tion, a track of all the modifications is keptand re-played for ech building up. The (hkl)planes and the [uvw] directions are materiali-sed and are used to orientate in a quic andprecise way the crystallographic representa-tions.

A powerfull "crystallographic builder" hasbeen developed for the 4.0 version andcrystallographic representations can containthousands of objects without penalizing therapidity of execution of the program.

The 4.0 version allows of course the buildingup of crystals made of several thousands ofcells. But also, it is now possible to build upsurfaces, grain boundaries and interfacesinteractively with the help of graphic toolsand 3D orientation of structures with themouse.

The new organisation of the graphic userinterface allows to access rapidly to theparameters of crystallographic representa-tions but also to the objects which they arebuilt of by the intermediary of many interfaceelements such as context popup menus ,dialog boxes and objects inspectors(inspectors are windows for which thecontents are updated according to the activewindow).

Surfaces and interfaces

A powerfull and efficient graphic

user interface

Opened to data standard formats

Reciprocal lattices (v 3.1)

Stereographic projections (v 3.1)

X-Ray diffraction patterns (v 3.1)

CaRIne 4.0 is more opened. The cells can beshared between several projects and byseveral users via a database. The CIF

(1)and

SHELX(2)

formats are now well recognised.The compatibility with the 3x versions is wellsecured. CaRIne 4.0 offers a wide range ofpossibilities to export the cells towards the 3xversions format. Therefore it is possible forexample to have a 4.0 cell diffracted with the3.0 or 3.1 version.

3D visualization : radii of nodes can be setproportionaly to the structure factorcomputed with Z.2D visualization : plane cut of the reciprocallattice from the definition of a zone axis,electronic diffraction patterns simulation.provides calculation functions to helpinterpreting electron diffraction patternsand some graphic tools of measurement ofdistances and angles with the mouse.rotations with the mouse, with calculation ofthe zone axis in real time.

directions, poles and plane traces areprojected, every combination is possible (3or 4 indices).interactive geometric calculations with thehelp of the mouse..editing of stereographic projections.orientation / rotation with the mouse.several stereographic projections can besuperposed allowing the research andvisualization of orientation relationchips.

calculation of peak positions and intensities(structure factors, multiplicity...). CaRInetakes into account the variation of theatomic scatering factor of atoms accordingto the sin parameter.calculation of envelopes, the integral breathof peaks can also be taken into account.superposition of several calculatedpatterns by giving mixing coefficients foreach powder.import and superposition of experimentaland reference files (for example JCPDs) onthe simulated ones.

Site licenses, student labs, questions :

CaRIne Crystallography SoftwareAttn : C.Boudias17 rue du Moulin du Roy60300 SENLISFRANCE

/ Fax : (+33) 3 44 53 44 67e-mail : [email protected]://pro.wanadoo.fr/carine.crystallography/

Distributed by :

DIVERGENT S.A.Rond Point Guy DenielouCentre de Transfert60200 COMPIEGNEFRANCE

: (+33) 3 44 23 45 30Fax : (+33) 3 44 23 45 60(

Nouveau

CrystallographyCaRIne

For research & teaching

Nouveau

(1)CIF : Crystallographic Information File - www.iucr.org

(2)SHELX : http://shelx.uni-ac.gwdg.de/shelx

Price list sample (� or $US)

Single license

Single license Upgrade from 3.1 to 4.0

Student lab. license up to 10 users + 1 teacher license

Site license :

Example for an Eng. Sc/Dept of 400 students

Academic

Corporate

Nouveau

A powerfull multi-platorms and multi-taskssoftware for research and teaching. Numerousfeatures are animated via a friendly graphicuser interface.

Graphics, editing drawings!

Many kind of visualisations are madepossible by numerous options.3D rendering calculated regarding todevice resolutions (screens, printers...)with lighting, intersection and transparency(4.0 version).3D rotation and projection in real time.high quality printing with total control on thequality of the work : in colored or black andwhite mode, choice of the resolution andsize of the printed pictures or exportedones.pictures export in JPEG, BMP, PPM, PNGformats to word processing, drawing andpresentation softwares.

real lattices, reciprocal lattices, stereogra-phic projections, X-Ray diffraction,calculation lists (by a simple copy and pastemanipulation or export of EMF or WMFfiles) for 3.1 CaRIne version.

ASCII/Text files : exchange with previousDOS, Macintosh and Windows versions.import of calculation results (example, frommolecular dynamics softwares).Export of calculation results (atomspositions, symmetry groups, list of theinterplanar distances, list of anglesbetween planes, XRD, stereo graphicprojection) to allow compatibility with othercrystallographic software.import/export of CIF

(1)and SHELX

formats (version 4.0).

Windows 9x/NT/200x/XPLinuxMac OS X (second term of 2005)

Import / export of data

Documentation

CaRIne is available for

The CaRIne distribution is delivered with auser's guide and online assistance (includingmany examples and illustrations).

Interactivity between the diverse

representations!

association of real lattices, epitaxialrelationships.automatic and instantaneous update ofcrystals, surfaces and interfaces aftermodification of the cell (4.0 version).indication tools : distance and anglemeasurements with the help of the mouse.real lattices and reciprocal lattices :relations (lengths and directions) betweenthe a,b,c and a*,b*,c* vectors.real lattices and stereographic projections :simultaneous rotation and projection onreal and reciprocal lattices and on stereo-graphic projections (for example it ispossible to move a pole on the stereogra-phic projection to orientate the real andreciprocal lattices).superposition of several lattices on thesame stereographic projection.real lattices and XRD : for example itspossible to add an atom in a unit cell and tosee immediately its influence on the XRDpeaks extinctions and intensities.

CaRIne Crystallography

17 rue du moulin du roy

60300 SENLIS

FRANCE

(+33) 3 44 53 44 67

[email protected]

Versions 4.0 and 3.1

Dear Madam or Sir,

CaRIne Crystallography software wasdeveloped since 1989 and is used bythousands of persons around the world forteaching, research and edition. It is nowavailable in a totally rethought version. Thefirst part of this new version 4.0 is focused on3D modelisation of cells, crystals, surfaces,grain boundaries and interfaces.

The new 4.0 version has an architecture anda graphic user interface which will, later on,allow an easy and very powerful integration(multi-tasks) of the simulation and analysismodules such as: stereographic projections,X-Ray diffraction on powders and singlecrys-tals, reciprocical lattices in 3D and 2D, adedicated module of electronic diffraction butalso a good assistance in writing out reports.As long as these modules will not beavailable, the 3.1 version will be deliveredwith the 4.0 version. The different files of bothversions (3.1 and 4.0) are of course compati-bles.

The authors,Cyrille Boudias and Daniel Monceau

CaRIne Crystallography is a software whichinteractively deals with different geometricalrepresentation of crystals :

Those different functions are usually dividedin several software. CaRIne brings themtogether in a friendly interface. This is timeand cost saving. Moreover CaRIne displaysin a clear way the relations which existbetween the different representations whichis all the most appreciated among theteaching world.

CaRIne is curently used in 30 countries bymore than 1500 teams and laboratories forresearch and teaching in the physics andchemistry and materials science fields.

The 4.0 CaRIne software is organisedaround modular and upgradable projectswhich allow the addition of new modules forthe next 4.x versions to come withoutmodifying at all the software organisation.

The different projects also allow you to saveyour work in its integrity and even to send itto one of your colleagues or to students bysimply making a copy of a file directory.

To be even more modular, CaRIne 4.0 corehas been completely rethought. Eachelement of a project is an autonomousprocess (thread). The elements of a projectare waiting for events (request for rebuilding,refreshment) and thus give the hand to theuser during execution. Several elements ofdifferent projects can deal with a same eventin parallel. For instance, adding an atom inan cell generates a rebuilding event and thisevent can be sent simultaneously to differentgraphic representations defined from thecell, that is to say, that all the crystalsoriginally built from this cell are updatedsimultaneously and instantaneously !

The creation tools of the cell are completedby many options. It is possible to choose anequivalent position generator among the 14Bravais lattices and the 230 space groups.The equivalent position generator defines

real lattices in 3D,

interfaces, grain boundariesmulti-layers,

reciprocal lattices in 2D and 3DX-Ray diffraction patterns(XRD)

surfaces,,

stereographic projection,,

A fullproof and opened architecture

Multi-tasks : reactivity, rapidity,

efficency

More and more performing objects

the lattice and the node listis generated automatical-ly.

In the 4.0 version thenodes of the lattice areobjects as a whole, whichis very important forteaching : indeed it is easyto build up a crystal bycombining a lattice ofpoints and a motif. Themotif of a cell has not onlya list of different atompositions but also a list ofbonds between atoms anda list of coordinationpolyhedrons. The bondsand the polyhedrons areautomatically searchedfor each building up of acrystallographic represen-tation.

Many interactive tools have been added tomodify or create 3D representations ofcrystals (interactive bond and polyhedronsearching, distance indications...).

During the construction of a 3D representa-tion, a track of all the modifications is keptand re-played for ech building up. The (hkl)planes and the [uvw] directions are materiali-sed and are used to orientate in a quic andprecise way the crystallographic representa-tions.

A powerfull "crystallographic builder" hasbeen developed for the 4.0 version andcrystallographic representations can containthousands of objects without penalizing therapidity of execution of the program.

The 4.0 version allows of course the buildingup of crystals made of several thousands ofcells. But also, it is now possible to build upsurfaces, grain boundaries and interfacesinteractively with the help of graphic toolsand 3D orientation of structures with themouse.

The new organisation of the graphic userinterface allows to access rapidly to theparameters of crystallographic representa-tions but also to the objects which they arebuilt of by the intermediary of many interfaceelements such as context popup menus ,dialog boxes and objects inspectors(inspectors are windows for which thecontents are updated according to the activewindow).

Surfaces and interfaces

A powerfull and efficient graphic

user interface

Opened to data standard formats

Reciprocal lattices (v 3.1)

Stereographic projections (v 3.1)

X-Ray diffraction patterns (v 3.1)

CaRIne 4.0 is more opened. The cells can beshared between several projects and byseveral users via a database. The CIF

(1)and

SHELX(2)

formats are now well recognised.The compatibility with the 3x versions is wellsecured. CaRIne 4.0 offers a wide range ofpossibilities to export the cells towards the 3xversions format. Therefore it is possible forexample to have a 4.0 cell diffracted with the3.0 or 3.1 version.

3D visualization : radii of nodes can be setproportionaly to the structure factorcomputed with Z.2D visualization : plane cut of the reciprocallattice from the definition of a zone axis,electronic diffraction patterns simulation.provides calculation functions to helpinterpreting electron diffraction patternsand some graphic tools of measurement ofdistances and angles with the mouse.rotations with the mouse, with calculation ofthe zone axis in real time.

directions, poles and plane traces areprojected, every combination is possible (3or 4 indices).interactive geometric calculations with thehelp of the mouse..editing of stereographic projections.orientation / rotation with the mouse.several stereographic projections can besuperposed allowing the research andvisualization of orientation relationchips.

calculation of peak positions and intensities(structure factors, multiplicity...). CaRInetakes into account the variation of theatomic scatering factor of atoms accordingto the sin parameter.calculation of envelopes, the integral breathof peaks can also be taken into account.superposition of several calculatedpatterns by giving mixing coefficients foreach powder.import and superposition of experimentaland reference files (for example JCPDs) onthe simulated ones.

Site licenses, student labs, questions :

CaRIne Crystallography SoftwareAttn : C.Boudias17 rue du Moulin du Roy60300 SENLISFRANCE

/ Fax : (+33) 3 44 53 44 67e-mail : [email protected]://pro.wanadoo.fr/carine.crystallography/

Distributed by :

DIVERGENT S.A.Rond Point Guy DenielouCentre de Transfert60200 COMPIEGNEFRANCE

: (+33) 3 44 23 45 30Fax : (+33) 3 44 23 45 60(

Nouveau

CrystallographyCaRIne

For research & teaching

Nouveau

(1)CIF : Crystallographic Information File - www.iucr.org

(2)SHELX : http://shelx.uni-ac.gwdg.de/shelx

Price list sample (� or $US)

Single license

Single license Upgrade from 3.1 to 4.0

Student lab. license up to 10 users + 1 teacher license

Site license :

Example for an Eng. Sc/Dept of 400 students

Academic

Corporate

Nouveau

A powerfull multi-platorms and multi-taskssoftware for research and teaching. Numerousfeatures are animated via a friendly graphicuser interface.

Graphics, editing drawings!

Many kind of visualisations are madepossible by numerous options.3D rendering calculated regarding todevice resolutions (screens, printers...)with lighting, intersection and transparency(4.0 version).3D rotation and projection in real time.high quality printing with total control on thequality of the work : in colored or black andwhite mode, choice of the resolution andsize of the printed pictures or exportedones.pictures export in JPEG, BMP, PPM, PNGformats to word processing, drawing andpresentation softwares.

real lattices, reciprocal lattices, stereogra-phic projections, X-Ray diffraction,calculation lists (by a simple copy and pastemanipulation or export of EMF or WMFfiles) for 3.1 CaRIne version.

ASCII/Text files : exchange with previousDOS, Macintosh and Windows versions.import of calculation results (example, frommolecular dynamics softwares).Export of calculation results (atomspositions, symmetry groups, list of theinterplanar distances, list of anglesbetween planes, XRD, stereo graphicprojection) to allow compatibility with othercrystallographic software.import/export of CIF

(1)and SHELX

formats (version 4.0).

Windows 9x/NT/200x/XPLinuxMac OS X (second term of 2005)

Import / export of data

Documentation

CaRIne is available for

The CaRIne distribution is delivered with auser's guide and online assistance (includingmany examples and illustrations).

Interactivity between the diverse

representations!

association of real lattices, epitaxialrelationships.automatic and instantaneous update ofcrystals, surfaces and interfaces aftermodification of the cell (4.0 version).indication tools : distance and anglemeasurements with the help of the mouse.real lattices and reciprocal lattices :relations (lengths and directions) betweenthe a,b,c and a*,b*,c* vectors.real lattices and stereographic projections :simultaneous rotation and projection onreal and reciprocal lattices and on stereo-graphic projections (for example it ispossible to move a pole on the stereogra-phic projection to orientate the real andreciprocal lattices).superposition of several lattices on thesame stereographic projection.real lattices and XRD : for example itspossible to add an atom in a unit cell and tosee immediately its influence on the XRDpeaks extinctions and intensities.

carine cr ystallographycarine.crystallography.pagesperso-orange.fr/... · chemistry and materials...

Documents