In this page we provide up-to-date changes in the programs of the FullProf Suite

2 October 2026: New program Edit_PyCR. Constraints in Simulated Annealing.
  • The program Edit_PyCR, written by Oscar Fabelo, has been included in both the classic and the new toolbar. The aim of this program is to replace the old Ed_PCR. The philosophy of the program is quite different: a combination of manual and automatic editing with plenty of graphic possibilities for managing the refinement and generating a history of the refinement process. Information about the variables existing in the PCR file are provided in a similar way as GetControl. The aim of this program is to diminish the slope of the learning curve for new users of FullProf by concentrating the normal working tasks with diffraction patterns in a single application. The program constitutes a separate package that can be downloaded from the FullProf Suite site.
  • Some changes have been performed in the classic and the new toolbar. The programs PANDA and GetControl are no more distributed within the FullProf Suite. We have adopted the same philosophy as for VESTA and for Edit_PyCR. They are treated as external programs: the user should notify the toolbar (in Settings) where are the executables of these programs.
  • Changes in the console version of FullProf for generating files to be used by Edit_PyCR. The program generates (if Ls2 = 4 and Iot = 0 or positive) a file at each cycle of extension PLT that is read by Edit_PyCR to plot the diffraction pattern during the refinement.
  • Linear constraints have been implemented for simulated annealing work. The variable NLI is interpreted as the number of linear constraints (instead of restraints) when Cry=3 (simulated annealing). One selected parameter is obtained as a linear combination of the parameters entering in the simulated annealing list. The format is similar to that used for linear restraints.

    A set of NLI pairs of lines containing the following information:

    Name_constraint Npar     !Number of involved parameters counting
    Num_par = coeff1 nPar1 coeff2 nPar2 . . . coeffNpar nParNpar

    The items nPari (i=1, Npar) are the number of the parameters that should belong to the list provided for variation in simulated annealing. The parameters Num_par should have a refinement code within the range [min_nPar,max_nPar].

    As an example, we provide pieces of a PCR file showing how to make the constrains. In this example [min_nPar,max_nPar] = [1, 5], the parameter 2 is constrained to be the double of the parameter 1 and the parameter 4 is equal to the double of the difference between the parameters 3 and 5. Only the parameters 1, 3 and 5 enter into the simulated annealing process. 
    . . . . . . . . . . . 
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut
   1   0   1   0   0   0   0   0   1   0   0   0   0   3   3   0   0   0   0
. . . . . . . . . . . 
!
       5    !Number of refined parameters
. . . . . . . . . . . 
Dy     JDY3  1  1  0.98193 0.06769 0.25000 0.13562  1.00000   4.000   8.000   0.000  
                      0.00    0.00    0.00    0.00     0.00   11.00   21.00    0.00
     0.000   0.000   0.000   0.000   0.000   0.000  0.00000
      0.00    0.00    0.00    0.00    0.00    0.00     0.00
Fe     MFE3  1  1  0.50000 0.00000 0.00000 0.30290  1.00000   3.507   2.493   2.028  
                      0.00    0.00    0.00    0.00     0.00   31.00   51.00   41.00
     0.000   0.000   0.000   0.000   0.000   0.000  0.00000
      0.00    0.00    0.00    0.00    0.00    0.00     0.00
. . . . . . . . . . . 
! Limits for selected parameters (+ steps & BoundCond for Simulated Annealing):
   1      0.0000     10.0000      0.0072   0     C1_Dy                                          
   3    -10.0000     10.0000      0.0118   0     C1_Fe                                          
   5    -10.0000     10.0000      0.0452   0     C2_Fe                                          
!  T_ini    Anneal   Accept  NumTemps NumThCyc InitConf
 15.00000   0.9000 -0.00100       90        0        0
. . . . . . . . . . . 
!  Set of  2 linear constraints:
!  Identifier, number of involved parameters  / First parameter & List of coeff & rest of Parameters 
C2Dy=2C1        2
    2 =    2.0000000    1
C3Fe=2(C1-C2)   3
    4 =    2.0000000    3   -2.0000000    5
21 July 2026: Changes in mCIF_to_PCR
  • When running mCIF_to_PCR providing a template PCR file to be modified (see note of 16 August 2024), the name of the generated PCR file has the same code as the mCIF file instead of the template name with the suffix "_mod". If the user wants to provide another particular name, an additional argument with the wished name is needed. This was already available in the previous version.
    • Example, the command: prompt> mCIF_to_PCR my_mcif_file.mcif Template_file.pcr 3
      With the above command only ONE file is generated: my_mcif_file.pcr
      This file contains directly the modified Template_file.pcr PCR file.
    The following command: prompt> mCIF_to_PCR my_mcif_file.mcif Template_file.pcr 3 My_Name.pcr, produces TWO files: my_mcif_file.pcr that is a generic simulation PCR file, and My_Name.pcr that is the modified Template_file.pcr file. In all cases the block starting with "! Data for PHASE number " corresponding to phase number 3, and finishing with "!-------> Profile Parameters" is replaced with the generated conversion of the mCIF file..
  • mCIF_to_PCR has been updated for superspace. In some circumstances the generation of the symmetry operators was wrong. Now the generators in the PCR file corresponds strictly to the operators provided in the mCIF file except the identity that is omitted. .
  • A bug in the creation of mCIF files by FullProf for superspace has been corrected..