Softwares developed

Software Programs written by Dr. R. Saravanan

Many softwares including GUI programs have been written by the PI in visual FORTRAN and accepted in the Sincris software data base of the IUCr (International Union of Crystallography, www.iucr.org). These programs are highly useful to the beginners as well as experienced researchers in the fields of crystallography and materials science. The details of the software programs have been given as follows.

Computer Programs Developed by Dr. R. Saravanan for Research Purposes (Available at the Sincris software data base of the International Union of Crystallography www.iucr.org).

All these executables have been developed using Fortran77 and Visual Fortran compilers by Dr. R. Saravanan - (IUCr ID: IUCr3611) http://www.iucr.org/iucr-top/wdc/. GUI versions of many of these programs are also available. Most of these programs are available at the SINCRIS Software database of the IUCr (International Union of Crystallography) in their website (http://www.iucr.org/).

Program 1 (sfac331) (GUI Available) - For the generation and calculation of the X-ray structure factors and the real and imaginary parts of the structure factors of any crystalline system.

IUCr reference; https://www.iucr.org/resources/other-directories/software/sfac331

Program 2 (asf88) (GUI Available) - For the generation and calculation of the X-ray structure factors and the real and imaginary parts of the structure factors of any crystalline system.

IUCr reference; https://www.iucr.org/resources/other-directories/software/asf89

Program 3 (sara11) - Program for the refinement of various parameters of III-V and II-VI semiconductors (ZnS and elemental (diamond) semiconductors. To refine parameters in the harmonic, anharmonic and charge transfer approximations. Refines individual thermal, scale, extinction parameters and the charge transfer from one atom to the other in ZnS type structures. Calculates the real and imaginary phase parts FA and FB of the structure factors. Includes Bijvoet differences in the analysis. Averages the Bijvoet equivalent reflections, etc., etc.

IUCr reference; https://www.iucr.org/resources/other-directories/software/sara12

Program 4 (caf2_ha) - For CaF2 structures program to refine parameters in the harmonic approximation. Refines individual thermal, scale, extinction parameters in CaF2 type structures.

IUCr reference; https://www.iucr.org/resources/other-directories/software/caf2_ha4

Program 5 (caf2_an) - For CaF2 structures program to refine parameters in the anharmonic approximation. refines individual thermal, scale, extinction parameters in CaF2 type structures.

IUCr reference; https://www.iucr.org/resources/other-directories/software/caf2_an

Program 6 (nacl) - For NaCl structures program to refine parameters in the harmonic approximation. refines individual thermal, scale, extinction parameters in NaCl type structures.

IUCr reference; https://www.iucr.org/resources/other-directories/software/nacl

Program 7 (dremablp) (GUI Available) - For the data reduction. Single crystal data reduction program. Corrects Lp, and absorption. Applicable to any system. To single crystal spheres. Converts the uncorrected structure factors into Lp and absorption corrected structure factors.

IUCr reference;  https://www.iucr.org/resources/other-directories/software/dremablp2

Program 8 (scat771) (GUI Available) If you have a set of h k l values and powder intensities, you would like to apply Lp and multiplicity corrections for any point group, and convert the intensity data into corresponding structure factors. You may want to calculate the structure factors for the supplied set of h k l values. You may want to correct the structure factors for anomalous dispersion effects for 10 different wavelengths. You may want to calculate the real and imaginary parts of the structure factors. You may want to calculate the sin(theta)/lambda values and the atomic scattering factors of all the atoms that you specify in your structure. You can do all these tasks with this program. Any number atoms (from 212 different kinds of atoms/ions) can be handled in your structures. The program can be wisely used for multiple tasks. There are options to suppress the application of multiplicity correction and absorption correction individually or in combination. Also, simulation of structure factors for a given set of h k l values can be done. No need to supply analytical coefficients, dispersion corrections – all data are pre-connected. Atom names and some preliminary info enough.

IUCr reference; https://www.iucr.org/resources/other-directories/software/scatt771win

Program 9 (cubindex)

Applicable to cubic systems only (!). Many indexing programs for a general crystallographic system are freely available nowadays. Many of them do the indexation only. This program (at present only for cubic systems), does many useful additional tasks. It does the following; Indexes cubic reflections. Finds the d values if not given. Finds the cell constant. Fits it to a straight line (no graph) using Nelson-Riley function. Gives least-squares results of N-R analysis. Applies multiplicity and polarization corrections to observed powder intensities. Converts them into structure factors. Calculates atomic scattering factors of each element in the system. Calculates the corresponding structure factors. Calculates the real and imaginary parts of the structure factor of each reflection. Does a Wilson-plot analysis using Fobs and Fcal. Gives the least squares results of Wilson plot. Efficient use can result in several information of your system.

IUCr reference; https://www.iucr.org/resources/other-directories/software/cubindex2

Program 10 (datared) (GUI Available) - Similar to the program dremablp (program 7). If the input is in the form of - left background intensity - peak intensity - right background intensity, you can use this program for the data reduction. Single crystal data reduction program. Corrects Lp, absorption and background intensities. Applicable to any system. To single crystal spheres. Converts the uncorrected structure factors into Lp, absorption and background corrected structure factors.

IUCr reference; https://www.iucr.org/resources/other-directories/software/datared2

Program 11 (reduce) (GUI Available) Program reduce - (similar to the program datared (program 10). If the input is in CAD-4 format, u can use this program. Single crystal data reduction program. Corrects Lp, absorption and background intensities. Applicable to any system. To single crystal spheres. Converts the uncorrected structure factors into Lp, absorption and background corrected structure factors. These programs can be downloaded and used without any charges and warranties. If you use any of these programs, just give me a mail (saragow@gmail.com) informing me which program you are using.

IUCr reference; https://www.iucr.org/resources/other-directories/software/reduce2

Other GUI (Windows based) software programs written by Dr. R. Saravanan are;

Asf88win      (Other Info)

IUCr reference;  https://www.iucr.org/resources/other-directories/software/asf88win

Dataredwin

IUCr reference; https://www.iucr.org/resources/other-directories/software/dataredwin

Dremablpwin 

IUCr reference; https://www.iucr.org/resources/other-directories/software/dremablpwin

Reducewin

IUCr reference https://www.iucr.org/resources/other-directories/software/reducewin

Scat771win

IUCr reference; https://www.iucr.org/resources/other-directories/software/scatt771win

sfac331win

IUCr reference;  https://www.iucr.org/resources/other-directories/software/sfac331

sfac332

IUCr reference; https://www.iucr.org/resources/other-directories/software/sfac332

Sfac333

IUCr reference; https://www.iucr.org/resources/other-directories/software/sfac333

sfac334

IUCr reference; https://www.iucr.org/resources/other-directories/software/sfac335

Grain 

IUCr reference; https://www.iucr.org/resources/other-directories/software/grain

Pri1d_3_win

FCC

IUCr reference; https://www.iucr.org/resources/other-directories/software/fcc

BCC (Similar to FCC)

IUCr reference; https://www.iucr.org/resources/other-directories/software/bcc

KCl ((Similar to NaCl)

IUCr reference; https://www.iucr.org/resources/other-directories/software/kcl

Diamond (For diamond structures)

IUCr reference; https://www.iucr.org/resources/other-directories/software/diamond2

He has contributed to the teaching community by delivering a software program for the consolidation and maintenance of the marks obtained by the students of a class in various assessment components like, written test, seminar, assignment, quiz. A highly useful window based software for teachers.

CMTM7   (CMTM7 is an educational software – Program for consolidating marks obtained by the students in a class  in various assessment components).

UV-Vis (Band gap of materials from absorption data using Tauc plot)

Source files (Written in Visual Fortran code) for most of the softwares are available here.

Manual  (write up) is available for most of the programs here.