[PDXL说明书]NTREOR - 指标化软件使用说明.pdfVIP

NTREOR C Program N_TREOR C C This is a Stand-alone version of N-TREOR (Version November 2001). C C REFERENCE: C New techniques for indexing: N-TREOR in EXPO C J.Appl.Cryst. (2000) 33, 80- 86 C by Angela Altomare, Carmelo Giacovazzo, Antonietta Guagliardi, C Anna Grazia Giuseppina Moliterni, Rosanna Rizzi and Per-Erik C Werner C C In EXPO N-TREOR is combined with a peak search procedure and a C a program set for structure determination. C C If you are only interested in the description of how to run the C stand-alone version of the program go to the headline: C N_TREOR the stand-alone version of N-TREOR C C N-TREOR is an updated version of TREOR90 described below. C The main changes characterizing N-TREOR with respect to TREOR90 C are: C 1) Several decisions normally made by the user of TREOR90 when C a default run fails or when a plausible solution is found C are automatically made by N-TREOR C a) If a plausible solution is found, the program will look for C a better solution in a new trial. This may be achieved by C requiring a higher M20 value or all the first 20 peaks to be C indexed. C b) If N-TREOR does not give satisfactory results in a default C run it repeats the unit cell search with wider error limits. C c) If still no solution is found, with increased error limits, C the maximum (h,k,l) Miller indices of the orthorhombic and C monoclinic base lines are increased and the error limits are C narrowed to 50 per cent of the default values. ( The reason C for narrowing the error limits is that a large number of big C erroneous unit cells may otherwise be generated in the trial C phase, and correct solutions may be eliminated before C