From f75a29836431f35d68df6174e3868a0418523397 Mon Sep 17 00:00:00 2001 From: RubelMozumder <32923026+RubelMozumder@users.noreply.github.com> Date: Fri, 26 Jul 2024 14:20:35 +0200 Subject: [PATCH] Xrd modification (#274) * Including scattering vector components perpendicular and parallel to the surface of the sample those are mainly used for RSM diffraction technique. --------- Co-authored-by: Florian Dobener --- contributed_definitions/NXxrd_pan.nxdl.xml | 75 +++++++--- contributed_definitions/nyaml/NXxrd_pan.yaml | 142 +++++++++++++++---- 2 files changed, 172 insertions(+), 45 deletions(-) diff --git a/contributed_definitions/NXxrd_pan.nxdl.xml b/contributed_definitions/NXxrd_pan.nxdl.xml index 5da5f97831..4918e4ef4f 100644 --- a/contributed_definitions/NXxrd_pan.nxdl.xml +++ b/contributed_definitions/NXxrd_pan.nxdl.xml @@ -23,7 +23,7 @@ --> - NXxrd_pan is a specialisation of NXxrd with extra properties + NXxrd_pan is a specialisation of NXxrd with extra properties for the PANalytical XRD data format. @@ -209,9 +209,10 @@ defracted_beam(NXbeam):--> - + - Desired plot would be two_theta vs intensity. + All experiment results data such as scattering angle (2theta), + intensity, incident angle, scattering vector, etc will be stored here. @@ -221,51 +222,91 @@ defracted_beam(NXbeam):--> - + - Axis scale represeting the 2-theta range of the difractogram. + Two-theta (scattering angle) of the diffractogram. - + - The omega range of the difractogram. + Incident angle of the diffractogram. - + - The phi range of the difractogram + The phi range of the diffractogram. - + - The chi range of the difractogram + The chi range of the diffractogram + + + The scattering vector component, which is parallel to the sample surface. + + + + + The scattering vector component, which is perpendicular to the sample surface. + + + + + The norm value of the scattering vector, q. The scattering vector is defined as a + difference between the incident and scattered wave vectors. + For details: https://en.wikipedia.org/wiki/Powder_diffraction + and https://theory.labster.com/scattering-vector/ + + - + - Desired plot would be q_vector vs intensity. + The desired view for scattering vectors. - + - Axis scale representing wavevector for scatter energy. + This concept corresponds to the norm value of the scattering vector(q). + The concept is the same as 'q_norm' of 'experiment_result' + and should be linked to /entry[ENTRY]/experiment_result/q_norm. - + - Number of scattered electrons per unit time. + Number of scattered electrons per unit time at each scattering vector (q) value. + The concept is the same as the 'intensity' of experiment_result + and should be linked to /entry[ENTRY]/experiment_result/intensity. + + + + + The scattering vector (q) component, which is parallel to the sample surface. + This component is used in the Reciprocal Space Mapping (RSM) technique of + X-ray diffraction method. + + The concept is the same as 'q_parallel' of experiment_result, + and should be linked to /entry[ENTRY]/experiment_result/q_parallel. + + + + + The scattering vector component, which is perpendicular to the sample surface. + + The concept is the same as 'q_perpendicular' of experiment_result, + and should be linked to /entry[ENTRY]/experiment_result/q_perpendicular. diff --git a/contributed_definitions/nyaml/NXxrd_pan.yaml b/contributed_definitions/nyaml/NXxrd_pan.yaml index 16c71aa21a..5f0394d9fa 100644 --- a/contributed_definitions/nyaml/NXxrd_pan.yaml +++ b/contributed_definitions/nyaml/NXxrd_pan.yaml @@ -136,9 +136,10 @@ NXxrd_pan(NXxrd): unit: NX_TIME doc: | Total time of count. - two_theta_plot(NXdata): + experiment_result(NXdata): doc: | - Desired plot would be two_theta vs intensity. + All experiment results data such as scattering angle (2theta), + intensity, incident angle, scattering vector, etc will be stored here. intensity(NX_FLOAT): doc: | Number of scattered electrons per unit time. @@ -146,42 +147,86 @@ NXxrd_pan(NXxrd): rank: 1 dim: (nDet,) two_theta(NX_FLOAT): + unit: NX_ANGLE doc: | - Axis scale represeting the 2-theta range of the difractogram. + Two-theta (scattering angle) of the diffractogram. dimensions: rank: 1 dim: (nDet,) omega(NX_FLOAT): exists: optional + unit: NX_ANGLE doc: | - The omega range of the difractogram. + Incident angle of the diffractogram. dimensions: rank: 1 dim: (nDet,) phi(NX_FLOAT): exists: optional + unit: NX_ANGLE doc: | - The phi range of the difractogram + The phi range of the diffractogram. dimensions: rank: 1 dim: (nDet,) chi(NX_FLOAT): exists: optional + unit: NX_ANGLE doc: | - The chi range of the difractogram + The chi range of the diffractogram dimensions: rank: 1 dim: (nDet,) - q_plot(NXdata): + q_parallel(NX_FLOAT): + exists: optional + unit: NX_ANY + doc: | + The scattering vector component, which is parallel to the sample surface. + q_perpendicular(NX_FLOAT): + exists: optional + unit: NX_ANY + doc: | + The scattering vector component, which is perpendicular to the sample surface. + q_norm(NX_FLOAT): + exists: optional + unit: NX_ANY + doc: | + The norm value of the scattering vector, q. The scattering vector is defined as a + difference between the incident and scattered wave vectors. + For details: https://en.wikipedia.org/wiki/Powder_diffraction + and https://theory.labster.com/scattering-vector/ + q_data(NXdata): exists: optional doc: | - Desired plot would be q_vector vs intensity. + The desired view for scattering vectors. q(NX_FLOAT): + exists: optional doc: | - Axis scale representing wavevector for scatter energy. + This concept corresponds to the norm value of the scattering vector(q). + The concept is the same as 'q_norm' of 'experiment_result' + and should be linked to /entry[ENTRY]/experiment_result/q_norm. intensity(NX_FLOAT): + exists: optional doc: | - Number of scattered electrons per unit time. + Number of scattered electrons per unit time at each scattering vector (q) value. + The concept is the same as the 'intensity' of experiment_result + and should be linked to /entry[ENTRY]/experiment_result/intensity. + q_parallel(NX_FLOAT): + exists: optional + doc: | + The scattering vector (q) component, which is parallel to the sample surface. + This component is used in the Reciprocal Space Mapping (RSM) technique of + X-ray diffraction method. + + The concept is the same as 'q_parallel' of experiment_result, + and should be linked to /entry[ENTRY]/experiment_result/q_parallel. + q_perpendicular(NX_FLOAT): + exists: optional + doc: | + The scattering vector component, which is perpendicular to the sample surface. + + The concept is the same as 'q_perpendicular' of experiment_result, + and should be linked to /entry[ENTRY]/experiment_result/q_perpendicular. (NXsample): exists: optional doc: | @@ -198,7 +243,7 @@ NXxrd_pan(NXxrd): assumed name or given name. # ++++++++++++++++++++++++++++++++++ SHA HASH ++++++++++++++++++++++++++++++++++ -# 26a7372651ba3ec8be938e09c1b54c9af5c6d031dc2cca78a9f4a39d3231f7ea +# ea24fb9f19ac04432bece15f366c44f2c370632bdcbea76b916920013d4e6c11 # # # # # -# NXxrd_pan is a specialisation of NXxrd with extra properties +# NXxrd_pan is a specialisation of NXxrd with extra properties # for the PANalytical XRD data format. # # @@ -410,9 +455,10 @@ NXxrd_pan(NXxrd): # # # -# +# # -# Desired plot would be two_theta vs intensity. +# All experiment results data such as scattering angle (2theta), +# intensity, incident angle, scattering vector, etc will be stored here. # # # @@ -422,51 +468,91 @@ NXxrd_pan(NXxrd): # # # -# +# # -# Axis scale represeting the 2-theta range of the difractogram. +# Two-theta (scattering angle) of the diffractogram. # # # # # -# +# # -# The omega range of the difractogram. +# Incident angle of the diffractogram. # # # # # -# +# # -# The phi range of the difractogram +# The phi range of the diffractogram. # # # # # -# +# # -# The chi range of the difractogram +# The chi range of the diffractogram # # # # # +# +# +# The scattering vector component, which is parallel to the sample surface. +# +# +# +# +# The scattering vector component, which is perpendicular to the sample surface. +# +# +# +# +# The norm value of the scattering vector, q. The scattering vector is defined as a +# difference between the incident and scattered wave vectors. +# For details: https://en.wikipedia.org/wiki/Powder_diffraction +# and https://theory.labster.com/scattering-vector/ +# +# # -# +# # -# Desired plot would be q_vector vs intensity. +# The desired view for scattering vectors. # -# +# # -# Axis scale representing wavevector for scatter energy. +# This concept corresponds to the norm value of the scattering vector(q). +# The concept is the same as 'q_norm' of 'experiment_result' +# and should be linked to /entry[ENTRY]/experiment_result/q_norm. # # -# +# # -# Number of scattered electrons per unit time. +# Number of scattered electrons per unit time at each scattering vector (q) value. +# The concept is the same as the 'intensity' of experiment_result +# and should be linked to /entry[ENTRY]/experiment_result/intensity. +# +# +# +# +# The scattering vector (q) component, which is parallel to the sample surface. +# This component is used in the Reciprocal Space Mapping (RSM) technique of +# X-ray diffraction method. +# +# The concept is the same as 'q_parallel' of experiment_result, +# and should be linked to /entry[ENTRY]/experiment_result/q_parallel. +# +# +# +# +# The scattering vector component, which is perpendicular to the sample surface. +# +# The concept is the same as 'q_perpendicular' of experiment_result, +# and should be linked to /entry[ENTRY]/experiment_result/q_perpendicular. # # #