CONTENT of the EXAMPLES directory (or the PCR_DAT.zip file) =========================================================== 1: The file pcr_dat.zip must be "unzipped" using pkware pkzip/pkunzip or WinZip. The resulting ASCII files are in PC/DOS format. They have to be converted to UNIX or Mac using the appropriate utility (dos2unix, editor,...). 2: The files contained in pcr_dat.zip can be used for testing FullProf. They have been selected in order to illustrate the use of FullProf in a variety of situations. In no way the proposed models pretend to be the most adequate to the data. In some cases there is a clear disagreement between the data and the model. The multi-pattern refinements are provided only for learning how to create PCR files using several pattenrs. 3: For a quit test in a DOS shell (on Windows), after moving to the EXAMPLES directory, the user can type at the command line : My_prompt> test_fp FullProf will be executed for all files invoked within the test_fp.bat file. As it can be seen editing test_fp.bat, the console version of FullProf (fp2k.exe) is invoked using three arguments: the first is the code of the PCR file, the second is the code of the DAT or INT file and the third indicates to the program that the standard output (screen) is directed to a file with extension LOG. At the end the program get_log.exe is executed producing a file called "log.res" where a summary of the test is given. 4: The number and nature of files can change with different releases. The files contain some directives to create the FST files to be used by the FullProf Studio (Fp_Studio) program. At present the files are: PCR code Purpose Data File ------------------------------------------------------------------------------------- ce1 : refinement of a CeO2 sample in conventional diffractometer : ceo2.dat ce2 : " : " rutana : Conventional X-ray diffraction pattern: Rutile+Anatase : rutana.dat rutana_tch : " with another peak shape : rutana.dat tbbaco : " : Tb2BaCoO5 : tbbaco.dat tbba : " : Profile Matching : " pbsox : Crystal structure refinement of PbSO4 with X-rays : pbsox.dat pbso : Profile matching to obtain an overlapped intensity file : " pbsom : Search for Pb by Montecarlo using previous output : pbso1.int pb : Profile matching test of PbSO4 neutron data : pbso4.dat pbso4 : Crystal structure refinement of PbSO4 : " pb_sing : " (using alternative format of PCR file): " pbso4a : " (anisotropic b's) : " pb_san : Simulated annealing search of the full structure of PbSO4 : pb_san.int pbb : multi-pattern input file, mixing X-rays and neutrons : pbso4.dat data for a combined refinement (warning! diff. temps) : pbsox.dat c60 : Refinement of C60 x-tal data using spherical harmonics : c60.int c60a : " using a fixed user-supplied form factor : " c60s : " using spherical shell SPHS (sin(Qr)/Qr) form factor : " dy : Four different ways of refining the crystal : dy.dat dya : and magnetic structure of DyMn6Ge6 : " dyb : : " dyc : : " hobsa : Simulated annealing search of magnetic moments in Ho2BaNiO5 : hobb.int hobb : Refinement with integrated intensities (Nuc+mag) : " hobk1 : Four different ways of refining the crystal : hobk.dat hobk2 : and magnetic structure of Ho2BaNiO5 : " hobk3 : : " hobk : : " hocu : Refinement of the magnetic structure of Ho2Cu2O5 : hocu.dat cuf1k : Refinement of the magnetic structure of CuF2 : cuf1k.dat la : Three ways for strain refinement in La2NiO4 : la.dat lab : with low resolution neutron powder data. : " lab : : " lamn_3t2 : Refinement of the crystal structure of LaMnO3 at RT (3T2) : lamn_3t2.dat lamn_str : " using strains (in previous file some reflections are : " treated as special) : lamn_pol : " (using T.O.F. data from POLARIS) : lamn_pol.dat monte : Montecarlo test with single crystal data : prnio.int prnio : Refinement of the crystal structure of Pr2NiO4+d (SXTAL) : " hmt : Rigid body-TLS refinement of simulated data calculated : hmt.int using published single X-tal data : urea : Test Rigid body with satellites (simulated data) : urea.dat ybacud1a : YBaCuO with Ca. Data from D1A : ybacud1a.dat cecual : Crystal structure of intermetallic compounds. TOF data from : cecual.dat cecoal : POLARIS at ISIS " : cecoal.dat arg_si : Corrected TOF data of Si from SEPD at Argonne : arg_si.dat ncaf_3t2 : Refinement of the crystal structure of Na2Ca3Al2F14 (3T2) : ncaf_3t2.dat si3n4r : Quantitative phase analysis of Si3N4 (Neutron Studvik) : si3n4r.dat sin_3t2 : " " (Neutron 3T2, LLB) : sin_3t2.dat maghem : Refinement of the crystal and magnetic structures of a : maghem of Magnetite and Hematite usind RT data (D1A-LLB) : pb_ho : Completely artificial multi-pattern refinements : pbso4.dat & pb_hob : " : hobk.dat CeO2-PEARL : Refinement of CeO2 using T.O.F data from PEARL (ISIS) : CeO2-PEARL.dat hrpd : Refinement of CeO2 using T.O.F data from HRPD (ISIS) : hrpd.dat nac-osiris : Refinement of Na2Ca3Al2F14 T.O.F data from OSIRIS (ISIS) : nac-osiris.dat nac-osirisn: " " considering several special reflections : "