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Auteur |
Utilité du logiciel |
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MOPRO MOlecular PROperties |
C. Jelsch B. Guillot N.K. Hansen C. Lecomte V. Pichon |
* Affinement de la Structure Cristalline et de la Densité Électronique á très Haute Résolution. Application des Petites Molécules aux Macromolecules Biologiques (Protéines, ADN, ARN...) * Transfert de la Banque de Données d'Atomes Multipolaires * Analyse de la Structure et de la Dynamique de la Molécule. |
DEC alpha PCwindows PC linux Origin/SGI |
2003 |
C. Jelsch |
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ELECTROS 98 STATDEN 98 |
N.-E. Ghermani N. Bouhmaida C. Lecomte |
Calcul de la densité électronique et du potentiel électrostatique á partir des paramétres de densité électronique expérimentale. Application aux composés moléculaires et minéraux avec option de calcul de le réseau. |
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1999? |
N.-E. Ghermani C. Lecomte |
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MOLLY-N system |
N.K.Hansen |
Affinement multipolaire |
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1999? |
N.Hansen |
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RECONST |
N.K.Hansen |
Reconstruction de la densité d'impulsion á partir du profil de Compton |
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1999? |
N.Hansen |
| INTEGRITY | M.Souhassou | Performing topological analysis following the AIM (Atoms In Molecules) approach on electron densities given on three-dimensional grids. | - | 2003 |
M.Souhassou |
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NEWPROP |
M.Souhassou |
Calcul des propriétés topologiques aux points critiques de densité électronique expérimentale. |
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2003 |
M.Souhassou |
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E.Vernoslova, V.Lunin |
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E.Vernoslova, V.Lunin |
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| CHARDI-IT | M. Nespolo | Calcul de la distribution du nombre d'oxydation effectif (ECoN) et de la distribution des "charges" (nombres d'oxydation formels) dans les composés á valence normale | MS-DOS / Windows | 2001 |
M. Nespolo
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| PTST98 | M.Nespolo | Calcul de la fonction distribution périodique d'intensité (PID) pour la détermination expérimentale de la séquence d'empilement dans le polytype de micas | MS-DOS / Windows | 1999 |
M. Nespolo
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| GEMINOGRAPHY | M.Nespolo | Exploration des lois de macle et analyse réticulaire des macles hybrides | MS-DOS / Windows | 2006 |
M. Nespolo
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Auteurs : Christian Jelsch, Benoit Guillot, Niels Hansen, Claude Lecomte, Virginie Pichon-Pesme
MoPro est un programme cristallographique dédié à :
- l'affinement de structure moléculaires et de leur densité électronique à résolution subatomique ( d ~ 0,4 - 0,7Å)
- l'affinement de structure à résolution atomique ( d ~ 0,7 - 1,5Å) en utilisant un modèle multipolaire de l'atome transféré depuis une librairie de densité de charge.
Les domaines d'application sont :
- les molécules organiques et organométalliques, les cristaux de minéraux,
- les macromolécules biologiques (protéines, ADN, ARN)
Import2MoPro
Programme interactif qui lit les fichiers moléculaires de type PDB, CIF, MOLLY & SHELXL.
VMoPro
Visualisation des propriétés moléculaires dérivées en vue 2D ou 3D.- Densité Electronique Statique : densité totale ou de déformation
- Densité Electronique Dynamique par Synthèse de Fourier
densité électronique résiduelle [ Fobs - Fcalc ]
ou plus généralement : [ m*Fo - n*Fc ]
- Potentiel Electrostatique
- Gradient & Laplacien de la densité électronique. Points critiques
- Calculs d'Energie d'Interactions Moléculaires
Liens :
Description plus détaillée de MoPro (en anglais)
Obtenir MoPro
Page Web Jelsch
Equipe Modélisation Quantique & Cristallographique
Auteurs :N.E. GHERMANI, N. BOUHMAIDA, C. LECOMTE
STATDENS98 and ELECTROS98 are modular programs to calculate the molecular or crystal electron density and electrostatic potential respectively in direct space after the fit of the experimental electron density by a multipole model. The input files are molly.par , molly.tab and version.no issued from molly program (N.K. Hansen). The user input file control.dat permits to choose the several options for the calculations: from deformation, total or IAM (independent atom model) electron densities and also the grid plane where the properties are calculated. The control file parameters (control.dat) and keys are very simple, a particular write up is almost unnecessary. However, the user must be check the internal parameters given in output files statdens.out and electros.out. Other programs have been developed for the calculation of Madelung potential, Electrostatic energy, Atomic or Molecular Moments from the fit of electrostatic potential and Electric field Gradient from point charges. The electrostatic property grid values are given in DENS and POT files in the format of contour program.
Auteur principal : Niels K. HANSEN
Publications :
1. Hansen & Coppens (1978) Acta Crystallographica A34, 909-921
Le système comprend un ensemble de programmes de calcul dont le coeur est MOLLY. MOLLY est un programme pour l'affinement d'un modéle multipolaire de la densité des électrons contre des intensités de Bragg mesurées par diffraction des rayons X. Il s'agit d'une version améliorée du programme décrit par Hansen & Coppens (1978). MOLLY est fourni avec une série d'autres programmes :
- SALLY : Densité Electronique Statique
- JIMMY : Synthèe de Fourier dans un plan quelconque
- ORFFE : Programme de Busing & Levy adapte pour communication avec MOLLY
- BODY : Hirshfeld' Rigid Bond Test
- DORB : Populations des orbitales d
- VARIANCE : Analyse de Variance aprè affinement
- CONTOUR : Production de cartes contour de la densité (PostScript)
- NPP_FOU : 'Normal Probability Plot' of the distribution of Delta/Sigma.
Ce système est opérationnel sous UNIX. Le code source (FORTRAN) ainsi que les outils d'installation sont a la disposition de l'utilisateur aussi. Un nombre d'autres programmes de service fait partie du paquet MOLLY-N
Les fichiers source sont disponibles ici (février 2005) : MollyN.tar (5.12 Mo), README_Molly (5 Ko)Executable Files (DEC Unix) are available here (September 2001) : Mollybin.tar
Auteur : Niels K. HANSEN
Publications :
1. N.K. Hansen (1980) Reports of the Hahn-Meitner Institut fuer Kernforschung, B342
2. N.K. Hansen, P. Pattison & J.R. Schneider (1987) Z. Physik (Condensed Matter) B66, 305-315
Le logiciel RECONST permet d'obtenir la distribution de densité d'impulsion monoélectronique a partir de Profils Compton directionnels pour les monocristaux ainsi que l'incertitude de cette distribution. Comme résultat intermédiaire on détermine aussi le 'Facteur de Forme Réciproque' qui est une sorte de fonction d'autocorrélation de la fonction d'onde. La méthode est basée sur un développement en fonctions harmoniques et a été dérite en détail dans : N.K. Hansen (1980) et un résumé en N.K. Hansen, P. Pattison & J.R. Schneider (1987).
Auteur : M. Souhassou
InteGriTy is a Fortran90 free software package that allows performing topological analysis following the AIM (Atoms In Molecules [1]) approach on electron densities given on three-dimensional grids. It consists of 3 programs. The first one performs critical points (CPs) search and returns CPs properties. The second one "ntegrity.f90" determines the boundaries of atomic basins and computes integrated atomic properties like atomic charges. The third program "pgrity.f90" is used to search for bond paths from a list of given bond CPs (not yet documented). The programs can handle both periodic (translation symmetry) or non periodic systems.
CP search: to locate CPs, gradient path is followed with a classic Newton method starting from each grid point. If a CP is not found within a limited travelled distance the next grid point is considered, etc.
Atomic Basins: atomic basins are determined from their single surface intersection with rays originating from the attractors. A "coarse" estimation of the atomic surface is first performed, sufficient for graphics purpose and to yield first estimates during the "ine" search, which occurs while performing integration. Integrated quantities are total and valence electron densities, Laplacian, dipolar and quadrupolar moments, volume and surface. Romberg integration method is used to automatically adapt the number of integration steps to a desired convergence level for each basin. Two density data files are given as input for integration. The first one gives the total density and the second one gives partial density, as for example sole valence electron density. This allows better estimation of integrated quantities.
More details can be found in C. Katan, P. Rabiller, C. Lecomte, M.
Guezo, V. Oison and M. Souhassou., J. Appl. Cryst. (2003) 36, 65-73.
and M. Souhassou & R.H.B. Blessing J. Appl.Cryst (1999), 32, 210-217
InteGriTy-users-guide.rtf (86
Ko), breve descrition du logiel InteGrity.
InteGriTy.ZIP (70 Ko), source files in
fortran90.
Auteur : M. Souhassou
NewProp-int [1,2] est un logiciel libre permettant l'analyse topologique (selon Atoms In Molecules a Quantum Theory [3]) de la densité électronique obtenue utilisant le modèle de Hansen-Coppens [MOLLY [4]). Le logiciel permet de localiser les points critiques et calculer leurs propri?t?s, permet la visualisation des densités de déformation, totale, Laplacien de la densité et du potentiel électrostatique, dans des plans (contours) ou des isosurfaces au format de MOLEKEL (format *.cube). Le logiciel calcul les limites des bassins atomiques et intègre les moments de la densité (tel que les charges, dipoles ...) dans ces bassins.
- M. Souhassou & R.H.B. Blessing J. Appl.Cryst (1999), 32, 210-217
- C. Katan, P. Rabiller, C. Lecomte, M. Guezo, V. Oison & M. Souhassou., J. Appl. Cryst. (2003) 36, 65-73
- R.W.F. Bader "Atoms in Molecules a Quantum Theory" International series of Monographs on Chemistry .22 Clarendon Press. Oxford 1990
- N.K Hansen & P. Coppens, Acta Cryst. A34, (1978), 909
NewProp-Int.exe
(582 Ko), compilé sur window NT avec le logiciel Force2.
NewProp.ZIP (303 Ko), source files and
examples.
Auteur principal : L.M.Urzhumtseva
Publications :1. Urzhumtseva, L.M., Urzhumtsev, A.G. (1996) "Tcl/Tk-based programs. I. CONFOR : user-friendly converter for crystallographic data files". CCP4 Newsletter on Protein Crystallography, 32b, 41-43
2. Urzhumtseva, L.M., Urzhumtsev, A.G. (1998) " Programs Tcl/Tk based crystallographic software : current state and new programs". CCP4 Newsletter on Protein Crystallography, 35, 22-24
The variety of the formats for main crystallographic data (structure factors, maps, atomic co-ordinates) creates a problem of data exchange between different applications. The program CONFOR (Urzhumtseva and Urzhumtsev, 1996) is a user-friendly converter of such files. The basic effort has been concentrated in the development of the part corresponding to the conversion of map files while the parts corresponding to the structure factors and co-ordinates have only few basic options for a time being. The program can read a density file, check the header information and save the map, optionally only partially and/or in different axes orientation, in a new format. It is also possible to change the variable part of the header, e.g., unit cell parameters; this can be important when preparing the map files for some versions of graphic display programs which have limitations in the unit cell size they can handle.
The computational part of programs is written in Fortran 77, and the interactive graphics part is written in Tcl/Tk (Osterhaut, 1993). CONFOR uses the CCP4 library and some FRODO/O subroutines with the kind permission of their authors. The programs can be ran at a SGI computer and an Alpha DEC station under UNIX or at IBM PC under LINUX with the Tcl/Tk libraries installed. The program can be also run at IBM PC or Macintosh with a X-terminal simulator like exodus, xwin etc. No special documentation is necessary due to the menu-based character of the program. On-line help is available. The programs source code and the Tcl/Tk script are available on request from the authors.
Files are available here (April 2001) : Confor.tar (Unix users) , Confor.zip (Other OS users)
Auteur principal : L.M.Urzhumtseva
Publications :
1. Urzhumtseva, L.M., Urzhumtsev, A.G. (1997) "Tcl/Tk based programs. II. CONVROT: program to recalculate different rotation descriptions". J.Appl. Cryst., 30, 402-410
2. Urzhumtseva, L.M., Urzhumtsev, A.G. (1998) " Programs Tcl/Tk based crystallographic software : current state and new programs". CCP4 Newsletter on Protein Crystallography, 35, 22-24
The program CONVROT can convert the rotation description from any of the widely used molecular replacement systems to any other. All rotation conventions are considered from a common point of view (rotation matrices which are applied to the body's co-ordinates) which facilitates the transfer of results between the systems. It should be noted that all rotation conventions are defined in a Cartesian co-ordinate system, which for a given crystal can be introduced in various ways. The knowledge of the orthogonalization agreement is also important when the crystal has symmetry because the corresponding operator(s) are naturally defined in crystallographic co-ordinates. The program can recalculate rotation parameters when the orthogonalization convention is changed. In order to facilitate the analysis of the rotation function and the comparison of results of different molecular packages, CONVROT can provide the full list of rotation parameters symmetrically related to given ones, if such symmetries are defined.
The computational part of programs is written in Fortran 77, and the interactive graphics part is written in Tcl/Tk (Osterhaut, 1993). The programs can be ran at a SGI computer and an Alpha DEC station under UNIX or at IBM PC under LINUX with the Tcl/Tk libraries installed. The program can be also run at IBM PC or Macintosh with a X-terminal simulator like exodus, xwin etc. No special documentation is necessary due to the menu-based character of the program. On-line help is available. The programs source code and the Tcl/Tk script are available on request from the authors.
Files are available here (April 2001) : Convrot.tar (Unix users) , Convrot.zip (Other OS users)
Auteur principal : L.M.Urzhumtseva
Publications :
1. Urzhumtseva, L.M., Urzhumtsev, A.G. (1999) "Tcl/Tk based programs. III. CRITXPL: graphical analysis of the X-PLOR refinement log-files". J.Appl. Cryst., in press
2. Urzhumtseva, L.M., Urzhumtsev, A.G. (1998) " Programs Tcl/Tk based crystallographic software : current state and new programs". CCP4 Newsletter on Protein Crystallography, 35, 22-24
An interactive menu-based program CRITXPL gives a graphical representation of the variation of the minimisation criteria during an X-PLOR refinement. The program can be run either after X-PLOR or "in parallel" to it. A "minimisation processes" is defined as a sequence of X-PLOR "refinement frames" with increasing cycle number and with the same list of criteria. For every process, CRITXPL shows, as a function of the cycle number, the plot of the gradient, of the temperature, of the R- and the R-free factors, and, optionally, plots of other criteria. The latest values of the criteria are displayed numerically. The full list of all criteria applied in the process analysed is given by a set of buttons which can be used to remove, to replace or to show a plot of a chosen criterion. The processes can be displayed either one by one or together. The latter is useful for molecular dynamics. The plots can be updates during an X-PLOR run, can be shown on a larger scale.
The computational part is written in Fortran 77, and the interactive graphics part is written in Tcl/Tk (Osterhaut, 1993). The program CRITXPL can be ran on an SGI computer and on a DEC Alpha station with the Tcl/Tk libraries installed. The program can be also run on an IBM PC or Macintosh with a X-terminal emulator, such as exodus, xwin etc. CRITXPL accepts log-file produced by the 3.1x, 3.8x X-PLOR versions, as well as by CNS. No special documentation is necessary, due to the menu-based character of the program. On-line help is available. Program is available by a request from the authors. terminal simulator like exodus, xwin etc.
Files are available here (April 2001) : Critxpl.tar (Unix users) , Critxpl.zip (Other OS users)
Auteur principal : L.M.Urzhumtseva
Publications :
1. Urzhumtseva, L.M., Urzhumtsev, A.G. (1999) "Tcl/Tk based programs. IV. CALCRYS: crystallographic calcularot". J.Appl. Cryst., in preparation
This program CALCRYS allows to work with vectors defined in real or reciprocal three-dimensional space, in Cartesian or crystallographic (fractional) co-ordinates. Unit cell can be defined either in real or in reciprocal space. When the cell is defined, its parameters in the conjugate space and all metrical tensors are calculated automatically. The optional choice of the orthogonalization agreement allows to establish automatically the orthogonalization and deorthogonalization matrices. This crystallographic information presents permanently in the reference field.
Available algebraic operations include calculation of a linear combination of vectors, of their scalar and vector product (taking into account the corresponding metrical tensors), product of a matrix by a vector or by another matrix, a linear combination of matrices, matrix inversion, matrix determinant etc. These operations are grouped in a menu displayed near the set of work windows containing the data on which these operations are executed.
The third field contains a number of "memory cell" which allow to save intermediate results (numbers, vectors or matrices) and to use them later. Information can be inserted into the working windows in several ways : copied from the crystallographic field, from the memory cells, directly typed or read from a file.
CALCRYS is programmed completely in Tcl/tl (Ousterhout, 1993). This gives an additional possibility to run the same script directly under Windows in PC and, as usually, ran on an SGI computer and on a DEC Alpha station with the Tcl/Tk libraries installed. The program can be also run on an IBM PC or Macintosh with a X-terminal emulator, such as exodus, xwin etc.. The program can be interested for researchers as well as for students and teachers of crystallography. It is available by request from the authors.
Files are available here (April 2001) : Calcrys.tcl (All OS users)
Auteurs : A. Urzhumtsev, T. Skovoroda, V. Lunin
Publications :
1. Urzhumtsev, A.G., Skovoroda, T.P., Lunin, V.Yu. (1996) "A procedure compatible with X-PLOR for the calculation of electron-density maps weighted using an R-free-likelihood-based approach". J.Appl. Cryst., 29, 741-744
The program RFLEXPL (R-Free-Likelihood based Estimation of the phase errors / XPLor format) allows to estimate the phase errors of the structure factor calculated from atomic models, particularly from those after refinement. It has been shown (Lunin & Urzhumtsev, 1984, Acta Cryst., A40, 269-277; Reed, 1986, Acta Cryst., A42, 140-149) that the maximum likelihood based methods used for the phase error estimation give more correct results in comparison with other approaches. However, these methods work well only in the case of non refined model. Otherwise, the errors are essentially underestimated.
The use of the test data set, the same as for the R-free estimation, allows to overcome this problem (Lunin & Skovoroda, 1995, Acta Cryst., A51, 880-887). The program RFLEXPL realise this approach.
Input and output file should be in the X-PLOR 3.1 format; A new version RFLEXPL3 for the file in the format 3.8 is available but not carefully tested. The program is written in FORTRAN, can be ran under any system and is available by request from the authors.
Auteurs : E. Vernoslova, V. Lunin
Publications :
1. Vernoslova, E.A., Lunin, V.Yu. (1993) "The FROG PC series : programs fr electorn-density and model investigations for proteins". J.Appl. Cryst., 26, 291-294
The program allow to calculate various Fourier synthesis which then can be visualised at an IBM PC computer and compared using the program CAN. The program has an user-friendly interface and allows easily to changer the parameters of the synthesis. The result can be kept either in a binary format ready to be processed by CAN or as an ASCII file which can be transferred to any computer to be processed by others programs.
The program is written in FORTRAN, runs under MS DOS and is available by request from the authors.
Auteurs : E. Vernoslova, V. Lunin
Publications :
1. Vernoslova, E.A., Lunin, V.Yu. (1993) "The FROG PC series : programs for electorn-density and model investigations for proteins". J.Appl. Cryst., 26, 291-294
The program allow to visualise different 3D or 2D distributions (maps), periodic or not. The program allows also to superpose 2 distributions and superpose them with an atomic model. The second map can be translated relatively to the first one. An atomic model can be moved as a rigid body. The maps are represented by a set of equipotential levels. 3D maps can be represented either section by section or as a set of superposed sections. A number of options is available to visualise and to analyse the maps. A special black/which option is provided to produce better quality pictures.
The program accept several input formats but specially tuned to the ones linked to the corresponding FFT program (Vernoslova and Lunin).
The program is written in FORTRAN, runs under MS DOS and is available by request from the authors.
Auteurs : A. Urzhumtsev, L. Urzhumtseva
Publications :
1. Urzhumtseva, L.M., Urzhumtsev, A.G. (1994) "Published methods in crystallography. Reference database on personal computers". Joint CCP4 and ESF-EACBM Newsletter on Protein Crystallography, 30, 45-47
The data base on the methods of (protein) crystallography is developed essentially during 1980-1990 in Puschino, Russia. The database in available in the FW3 format and in the EndNote format (for MacIntosh or for IBM PC).
The database is available by request from the authors.
Auteurs : N. Lunina, V. Lunin
Publications :
1. Lunin, V.Yu., Lunina, N.L., Petrova, T.E., Vernoslova, E.A., Urzhumtsev, A.G., Podjarny, A.D. (1995) "On the ab initio solution of the phase problem for macromolecules at very low resolution: the Few Atoms Model method". Acta Cryst., D51, 896-903
2. Lunin, V.Yu., Lunina, N.L., Petrova, T.E., Urzhumtsev, A.G., Podjarny, A.D. (1998) "On the ab initio solution of the phase problem for macromolecules at very low resolution. II. Generalized Likelihood Based Approach to the Cluster Discrimination.". Acta Cryst., D53, 726-734
The system of programs allows to phase ab initio a set of very low resolution reflections using the FAM (Few Atoms Model) approach. The system includes also the interactive program for cluster analysis which eventually can be used independently.
The system is written in FORTRAN, runs under MS DOS and is available by request from the authors.
Auteurs : A.Urzhumtsev, E.Vernoslova, V. Lunin
Publications :
1. Urzhumtsev, A.G., Lunin, V.Yu., Vernoslova, E.A. (1989) "FROG - high-speed restraint-constraint refinement program for macromolecular atomic models". J.Appl.Cryst., 22, 500-506
2. Lunin, V.Yu., Urzhumtsev, A.G. (1985) "Program construction for macromolecule atomic model refinement based on the fast Fourier transform and fast differentiation algorithms". Acta Cryst., A41, 327-333
FROG is a system of programs for the refinement of an atomic model. The program was developed on the ideas optimal program construction (Lunin & Urzhumtsev, 1985). Its optimal construction allows it to be ran even at the computers like IBM PC 386/387 with a middle size protein data. Some ideas of this complex were then used in such programs like SHELX or X-PLOR or rediscovered, like in TNT. The complex consists of the main refinement program and a set of service programs. The main program was written by modules representing the chain procedure of the calculation of the minimisation criterion and of its gradient. These moduli can be easily detached and used in other programs.
The system is written in standard FORTRAN and is available by request from the authors.
Auteur principal : Massimo NESPOLO
Publications :
1. M.Nespolo, G. Ferraris,H. Ohashi (1999). Charge Distribution as a tool to investigate structural details: meaning and application to pyroxenes. Acta Crystallogr. B55, 902-916
2. M. Nespolo, G. Ferraris, G. Ivaldi, R. Hoppe (2001). Charge Distribution as a tool to investigate structural details. II. Extension to hydrogen bonds, distorted and hetero-ligand polyhedra. Acta Crystallogr. B57, 652-664
Le logiciel CHARDI-IT calcule le Nombre de Coordination Effective (ECoN) et la Distribution de Charges (CD) Charge Distribution (distribution des nombres d'oxydation formelles) dans les composés à valence normale (NVC). Les NVC sont composés inorganiques sans liaisons cation - cation ou anion - anion. ECoN est un nombre de coordination fractionnaire qui mesure la distorsion des polyères de coordination, et qui coîncide avec le nombre de coordination classique lors que cette distorsion est limitée. Les "charges" des atomes sont utilisées comme poids fans la distribution d'CoN parmi les liaisons chimiques, dans le cadre d'n modèe à charges ponctuelles. Les résultés sont utilisés pour la validation structurelle et pour l'nalyse des détails structuraux.
Plus de détails: http://www.crm2.uhp-nancy.fr/crm2/en/labo/staff/Nespolo/CD.php
Fichier exécutable (MS-DOS/Windows) : Chardi-it.zip
Auteur principal : Massimo NESPOLO
Publications :
M. Nespolo, H. Takeda, T. Kogure, G. Ferraris (1999). Periodic Intensity Distribution (PID) of mica polytypes: symbols, structural model orientation and axial settings. Acta Crystallogr. A55, 659-676
Le logiciel PTST98 calcule la fonction Distribution Periodique d'ntensité (PID) comme transformé de Fourier de la séquence d'émpilement de feuillets mica exprimée par les symboles Ross-Takeda-Wones (RTW). Le résulté est comparé avec la PID expérimentale, obtenue en supprimant l'ffet de modulation de la transformé de Fourier du feuillet sur les facteurs de structure du polytype. Le meilleur accord entre la PID théorique et celle expérimentale révèle la séquence d'émpilement.
Plus de détails :http://www.crm2.uhp-nancy.fr/crm2/en/labo/staff/Nespolo/micas.php
Fichier exécutable (MS-DOS/Windows) : PTST.zip
Auteur : Massimo NESPOLO
Publications :
M. Nespolo, G. Ferraris (2006). The derivation of twin laws in non-merohedric twins - Application to the analysis of hybrid twins.
Acta Crystallogr. A62, 336-349. 
Electronic reprint (330 Kb)
Le logiciel geminography explore les possibles lois de macles. Il prend en input les paramètres de maille et les indices de l'élément de macle (connu ou soupçonné), plus d'autres paramètres décrits dans la documentation, et explore les éléments du réseau (quasi)-perpendiculaires pour repérer les possibles sous-réseaux. Il calcule l'indice de macle et l'obliquité, ainsi que la pseudo-symétrie des sous-réseaux. Ce logiciel effectue une recherche systématique des sous-réseaux coexistants et décrit les macles comme hybrides chaque fois que cette description rend compte de la quasi- superposition réticulaire mieux que la description classique, qui utilise au contraire un seul sous-réseau.
Plus de détails : http://www.crystallography.fr/crm2/en/labo/staff/Nespolo/geminography.php
Fichier exécutable (MS-DOS/Windows) : geminography.zip
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