原文由 iangie(iangie) 发表:
很明显你这个是用GSAS-校准后的仪器参数文件, TOPAS是不认的.
做同步辐射或者中子衍射, 最重要的就是要找beamline scientist测个(拿到)标样的衍射谱, 不管谁用什么软件都可以自己校准.
也就是说,我们需要用标样的衍射数据来确定这几个参数。同样也是直接用TOPAS对标样的数据进行拟合,从而确定这几个参数是吗?但是我在TOPAS 7中给的TOF 示例文件里也见过用GSAS校正这几个参数的呢。比如说tof_bank2_2.inp这个inp文件。老师,我还有一个问题就是,测试完那边老师给了一个标样物质的型号,是640f, 我之前用您给的这个640e试着拟合过,发现结构文件好像不太对,也有可能是我拟合时参数设置的不对。我相问一下,640e和640f的结构文件应该时一样的吧,都是晶体Si,是这样吗?谢谢老师!
tof_bank2_2.inp文件
/*
Fitting to CeO2 calculated data generated using GSAS
Data courtesy of John Evans
The procedure in this INP file is typically performed
on a standard in order to determine the TOF caibration
constants t0, t1 and t2. Here, the fitting is performed on
calculated data from GSAS which additionally serves the
purpose of cross checking both TOPAS and GSAS.
Original calibration constants from GSAS
t0 = t0_bank2 = 4.580
t1 = difc_bank2 = 6172.68
t2 = difa_bank2 = -2.18
Also included in this file is a demonstration of
rebinning as a function of X. See comment below.
*/
'#define TEST_
#ifdef TEST_
continue_after_convergence
iters 100
verbose -1
process_times
macro VV { val_on_continue = Val + Rand(-0.002, 0.002); }
#else
macro VV { }
#endif
r_wp 0