Files
Every kind of file in a project started in the app (R27, L091): its folder and name, what it holds, its format, and the files that do the same in FullProf and GSAS-II. The core, the command line and the app take their names from the same file, as they take the parameters' names from the parameter dictionary. A project that comes from FullProf keeps FullProf's names.
30 kinds of file in a project started in the app, each with its folder, name, role, contents and format, and the files that do the same in FullProf and GSAS-II. Names marked proposed await Josu's acceptance (L091); a project that comes from FullProf keeps FullProf's names. Generated from data/files.yml; do not edit by hand.
Principles
- Readable names, no numeric codes: a file says what it is in words, never FullProf's CODFILn, _calc or 1.fst (R27).
- Phases by their names, not their numbers: {phase} is the phase's name as the control file gives it.
- One place per role: a folder for each kind of input and output, so that the project's folder holds the control file and little else.
- Versions by their time: a version or a result is named by the control file and the time it was made, so that names sort in time and never collide.
- Measured files keep their own names: the data are the instrument's, and renaming them would lose the link to the lab book.
- Spaces are allowed, as in the versions decided in L080: every file is a name a person reads; the command line quotes them.
The project folder
(the project's folder) |
{project}.drc |
Control file |
decided (L070: the extension .drc; L099: the name, the project's for the first control file, the user's for the others) |
(the project's folder) |
{control} pattern {n}.drc |
A pattern's control file of a joint refinement |
decided (L329) |
Data/ |
{original} |
Measured data |
decided (L099) |
Data/ |
{data} processed.xys |
Data after the operations |
decided (L099) |
(the project's folder) |
{stem} background.drb |
Background points |
decided (L081: the format and the extension .drb; L099: the name; L116: one kind, {stem}, Josu's decision on the app's request 29) |
Plots/ |
{set} {operation}.xys |
Derived pattern of a plot set |
proposed (L175) |
Plots/ |
{set}.drv |
Plot set |
proposed (L192); the extension is Josu's to confirm (plots/DESIGN.md §2.2) |
Publish/ |
{name}.drp |
Publication set |
proposed (publish/DESIGN.md §5.1, the app's request 37); the extension is Josu's to confirm (L192) |
Structures/ |
{phase}.cif |
Structure |
decided (L099) |
Structures/ |
{phase} AMPLIMODES.txt |
Symmetry-mode analysis |
decided (L099) |
Instrument/ |
{instrument}.irf |
Instrument resolution |
decided (L099) |
Versions/ |
{control} {time}.drc |
Version of the control file |
decided (L080) |
Versions/ |
{control} refinement log.md |
Refinement log |
decided (L080) |
Results/ |
{control} {time} results.cif |
Results of a refinement |
decided (L092: pdCIF; L099: the name) |
Results/ |
{control} {time} summary.txt |
Summary of a refinement |
decided (L256) |
Results/ |
{control} {time} listing.txt |
Listing of a refinement |
decided (L256) |
Results/ |
{control} {phase}.cif |
CIF for deposition |
decided (L099) |
Results/ |
{control} {phase} bonds.txt |
Distances, angles and bond valences |
decided (L099) |
Exports/FullProf/ |
{control}.pcr |
Control file exported for FullProf |
decided (L099: FullProf's names, which FullProf requires, in a folder of their own; L123: in Exports/FullProf/, Josu, where FullProf/ holds the original files) |
Exports/FullProf/ |
{control}.bac |
Background file exported for FullProf |
decided (L099: FullProf's name; L123: in Exports/FullProf/, Josu, where FullProf/ holds the original files) |
Exports/FullProf/ |
{control}{n}.hkl |
Reflection list exported for FullProf |
decided (L099: FullProf's name; L123: in Exports/FullProf/, Josu, where FullProf/ holds the original files) |
Exports/FullProf/ |
{control}.irf |
Resolution file exported for FullProf |
decided (L099: FullProf's name; L123: in Exports/FullProf/, Josu, where FullProf/ holds the original files) |
Exports/FullProf/ |
{control}.xys |
Data exported for FullProf |
decided (L099: FullProf's name; L123: in Exports/FullProf/, Josu, where FullProf/ holds the original files) |
(the project's folder) |
{control} notes.toml |
Reflection notes |
decided (L099) |
Exports/ |
{control} reflections.csv |
Reflections, exported |
decided (L099) |
Results/ |
{control} {time} series.csv |
Series of refinements, table |
decided (L317) |
Results/ |
{control} {time} series.cif |
Series of refinements, CIF |
decided (L317) |
Exports/ |
{control} profile.csv |
Profile, exported |
decided (L099) |
Exports/ |
{control} {phase} intensities.int |
Extracted intensities, exported |
decided (L256: FullProf's format, read by FullProf with Irf = 4 and by its simulated annealing) |
.drs/ |
{original} |
The app's state |
decided (L067, L080) |
The kinds
Control file
control
| Name |
{project}.drc (extension drc) |
| Role |
control |
| Contents |
The refinement: the pattern and its data file, the phases and their atoms (or symmetry modes), what is refined, the cycles, the conventions. A joint refinement's (P06, L329): its patterns' control files (pattern_control) with their weights, refined flags and phases, the phases' names, and the parameters the patterns share ([[joint.pattern]], [[joint.phase]], [[joint.tie]]). |
| Format |
diff-ref-struct control file: a strict subset of TOML 1.0 with the parameter dictionary's names (core/src/control) |
| FullProf |
CODFIL.pcr, the control file (FullProf_Manual.pdf, p. 8) |
| GSAS-II |
the project file NAME.gpx, which holds the controls, the data and the results together (a Python pickle) |
| Written by |
drs convert; the app's Editor |
| Status |
decided (L070: the extension .drc; L099: the name, the project's for the first control file, the user's for the others) |
| Why this name |
The file the user works on stays in sight at the top of the project's folder; named after the project, it is found without looking. |
A pattern's control file of a joint refinement
pattern_control
| Name |
{control} pattern {n}.drc (extension drc) |
| Role |
control |
| Contents |
One pattern of a joint refinement (P06): its data file, its instrument, the phases that contribute to it with their own scale, profile and cell, and its free parameters, as a control file of one pattern. |
| Format |
diff-ref-struct control file, as control (core/src/control); the joint control file names it |
| FullProf |
the pattern's lines of a multi-pattern CODFIL.pcr (FullProf_Manual.pdf, p. 64) |
| GSAS-II |
a histogram of the project file NAME.gpx |
| Written by |
Joint::control_files (drs joint --save); the app's joint refinement |
| Status |
decided (L329) |
| Why this name |
Each pattern stays a control file of its own, which every reader of one pattern opens; the joint control file, {control}.drc, names them with their weights, flags, contributions and the parameters they share. |
Measured data
data
| Name |
Data/{original} (extension any the registry reads) |
| Role |
data |
| Contents |
The measured pattern(s) as the instrument wrote them, never changed. |
| Format |
the instrument's (31 formats, core/src/formats) |
| FullProf |
CODFIL.dat or the file named after 'Files =>' (FullProf_Manual.pdf, p. 8) |
| GSAS-II |
imported into the .gpx; the file itself stays where it was |
| Written by |
the app (a copy, when the user asks to copy the data into the project; W2) |
| Status |
decided (L099) |
| Why this name |
Measured files keep the instrument's name; a Data folder keeps them apart from what the refinement writes. |
Data after the operations
processed_data
| Name |
Data/{data} processed.xys (extension xys) |
| Role |
output |
| Contents |
The scan after the control file's data operations (masks, smoothing, rebinning, …): x, y, \(\sigma\). |
| Format |
FullProf's XYDATA (Ins = 10), written by formats::write (L088) |
| FullProf |
none: FullProf has no data operations; WinPLOTR writes the treated pattern to a file of the user's name |
| GSAS-II |
none: the operations change the data inside the .gpx; export as .xye (G2export_pwdr.py L112) |
| Written by |
drs data apply --out; the .pcr export (as {control}.xys in the FullProf folder) |
| Status |
decided (L099) |
| Why this name |
Next to the data it comes from, named by it, and plainly not the measured file. |
Background points
background_points
| Name |
{stem} background.drb (extension drb) |
| Role |
input |
| Contents |
The background points (2\(\theta\), intensity) and their interpolation, picked by the user (R26), on a data file opened alone or for a control file. |
| Format |
diff-ref-struct background file (format = "diff-ref-struct background 1", interpolation, points; core/src/background.rs) |
| FullProf |
the points in the .pcr (Nba \(\ge 2\)) or CODFIL.bac (Nba = 1, FullProf_Manual.pdf, p. 8) |
| GSAS-II |
the fixed background points of a histogram, in the .gpx |
| Written by |
drs background store; the app's background tool |
| Status |
decided (L081: the format and the extension .drb; L099: the name; L116: one kind, {stem}, Josu's decision on the app's request 29) |
| Why this name |
One kind whether or not a control file exists: points picked on a data file opened alone are named by its stem, and the control file made from it takes the same stem, so the file keeps its name and its link; two refinements in one project keep their own points. |
Derived pattern of a plot set
derived_data
| Name |
Plots/{set} {operation}.xys (extension xys) |
| Role |
output |
| Contents |
The sum, average or difference of members of a plot set on a common grid, with \(\sigma\), its '!' lines naming the members, each with its value of the series variable and the source of that value (Plots' PL9). |
| Format |
FullProf's XYDATA (Ins = 10): six header lines (XYDATA, TITLE, the derivation, the columns), the members as '!' lines, then x, y, \(\sigma\); read back by the registry with negative y kept (an xye file would lose them: GSAS-II reads y \(\le 0\) as no weight). Whether FullProf skips the '!' lines after the header is not stated in its manual (not checked) |
| FullProf |
none: WinPLOTR writes its Summation, Difference and Average to a file of the user's name (its guide p. 30) |
| GSAS-II |
none |
| Written by |
drs plots derive (plots::derived_text) |
| Status |
proposed (L175) |
| Why this name |
Beside the plot set it comes from, named by it and by the operation, and in Plots/ so that it is never taken for a measured file in Data/. |
Plot set
plot_set
| Name |
Plots/{set}.drv (extension drv) |
| Role |
input |
| Contents |
Several data files as one set (Plots' PL12): the members (each file relative to the project's folder, a scan, a value of the series variable typed or read from a temperatures file, with its source (PL23), visible, opacity, colour), the variable's name and unit, the x quantity, the y scale, the order, the displacement rule, the reference member, the windows; the views' steps and scales, the normalisation (PL27); the map's and the difference map's colour range as clipped by the user (map_range, difference_range), and the regions of the variable–x plane saved by name ([[regions]]: x with the quantity it was drawn in, the variable's range, a colour range of its own, the window it came from) (PL37). |
| Format |
the control file's TOML subset (format = "drs plot set 1"); what is not written is the core's default |
| FullProf |
none: WinPLOTR's .buf lists the files of a set, one per line, with a comment (its guide p. 19, §5.1.4), and keeps nothing else |
| GSAS-II |
none |
| Written by |
drs plots save (plots::SetFile::to_text); read by plots::SetFile::read |
| Status |
proposed (L192); the extension is Josu's to confirm (plots/DESIGN.md §2.2) |
| Why this name |
Beside the derived patterns it makes, in Plots/, so that a figure is made again from its file (Publish's source, PL15) and a script opens it as a .buf. |
Publication set
publication_set
| Name |
Publish/{name}.drp (extension drp) |
| Role |
input |
| Contents |
What a document of the Publish module holds (R30, L094): the source (control file, version, results file), the sample's facts the files cannot give, and the figures, tables and CIFs with their options, built from those sources only (publish/DESIGN.md §5). |
| Format |
the control file's TOML subset (format = "drs-publish set 1"), read by the core's syntax reader |
| FullProf |
none |
| GSAS-II |
none |
| Written by |
the Publish module and drs-publish (publish/src/set.rs); its builds go to Publish/{name}/ |
| Status |
proposed (publish/DESIGN.md §5.1, the app's request 37); the extension is Josu's to confirm (L192) |
| Why this name |
One file per document in Publish/, beside the folder its build writes, so that a paper's figures and tables are made again from it. |
Structure
structure
| Name |
Structures/{phase}.cif (extension cif) |
| Role |
input |
| Contents |
A starting structure for a phase: cell, space group, atoms. |
| Format |
CIF (IUCr) |
| FullProf |
the atoms of each phase in the .pcr; a CIF converted with CIF2PCR or read with the CFL format |
| GSAS-II |
a phase imported from a CIF into the .gpx (imports/G2phase_CIF.py) |
| Written by |
the app (a CIF dropped on the data, W5 proposal) |
| Status |
decided (L099) |
| Why this name |
Phases by their names: a project with two phases has two files a reader recognises. |
Symmetry-mode analysis
modes_analysis
| Name |
Structures/{phase} AMPLIMODES.txt (extension txt) |
| Role |
input |
| Contents |
AMPLIMODES's output for a phase: parent and distorted structures, transformation, reference structure, modes and amplitudes, the block for FullProf (R29). |
| Format |
AMPLIMODES's text output, as the Bilbao Crystallographic Server prints it (read by modes::read_amplimodes) |
| FullProf |
none: its block for FullProf is pasted into the .pcr (V_MODES, A_MODES) |
| GSAS-II |
an ISODISTORT CIF read as a phase with its modes |
| Written by |
the user (saved from the server) |
| Status |
decided (L099) |
| Why this name |
The modes' source kept beside the phase's structure, with its reference metric, so that the normalisation can be checked again. |
Instrument resolution
resolution
| Name |
Instrument/{instrument}.irf (extension irf) |
| Role |
input |
| Contents |
The instrument's peak widths (U, V, W, X, Y, Z or a table), measured on a standard. |
| Format |
FullProf's resolution file, read as it is (FullProf_Manual.pdf, p. 70) |
| FullProf |
the .irf named on line 6 of the .pcr (Res ≠ 0) |
| GSAS-II |
the instrument parameter file NAME.instprm (GSASIIdataGUI.py L1873) |
| Written by |
the user (a library of resolution files by instrument, W5 proposal) |
| Status |
decided (L099) |
| Why this name |
Named by the instrument, not by the sample: one file serves every project measured there. |
Version of the control file
version
| Name |
Versions/{control} {time}.drc (extension drc) |
| Role |
version |
| Contents |
The control file exactly as it was at that time, never rewritten, locked. |
| Format |
the control file's |
| FullProf |
CODFIL.new, the last one only (FullProf_Manual.pdf, p. 8) |
| GSAS-II |
none in its code (the .gpx is written over) |
| Written by |
the app (before and after a refinement, on demand) |
| Status |
decided (L080) |
| Why this name |
Versions by their time, in a visible folder, so that every step can be gone back to. |
Refinement log
refinement_log
| Name |
Versions/{control} refinement log.md (extension md) |
| Role |
version |
| Contents |
One entry per refinement step, appended: time, versions, parameters freed, cycles, \(\chi^2\) and Rwp before and after, the warnings accepted, the user's note. |
| Format |
plain text (Markdown) |
| FullProf |
CODFIL.out and CODFIL.sum, written over at every run (FullProf_Manual.pdf, p. 9) |
| GSAS-II |
the listing NAME.lst, written over at every refinement (GSASIIstrMain.py L462) |
| Written by |
the app |
| Status |
decided (L080) |
| Why this name |
A record that is never rewritten, readable outside the app, next to the versions it names. |
Results of a refinement
results
| Name |
Results/{control} {time} results.cif (extension cif) |
| Role |
output |
| Contents |
Everything a refinement produced (R28): the agreement factors, the refined parameters with their standard uncertainties, the control file, every phase (cell, symmetry, atoms with their uncertainties, R_Bragg), the profile (2\(\theta\), Yobs, its weight, the background, Ycal, each phase's curve), the excluded regions, the reflections (h k l, multiplicity, d, 2\(\theta\), FWHM, |F|², I calc, I obs partitioned by the model and its \(\sigma\)). |
| Format |
powder CIF (pdCIF): the IUCr's DDL1 core and powder dictionaries where they name an item, the local prefix _drs_ for the rest; one data block for the whole, one per phase, one for the pattern, linked by _pd_block_id (core/src/results.rs); a joint refinement's, one block per pattern (|pattern 1, |pattern 2, …) with its weight and agreement, its reflections with their pattern, and the contributions of the phases (P41, core/src/joint.rs) |
| FullProf |
CODFIL.prf (profile), CODFIL.out, CODFIL.sum, CODFILn.hkl |
| GSAS-II |
the .gpx itself; CIF and .csv exports (G2export_CIF.py L4827) |
| Written by |
results::write (drs results), Joint::results (drs joint); the app after each refinement (the record) |
| Status |
decided (L092: pdCIF; L099: the name) |
| Why this name |
One results file per refinement, named by its control file and time like the versions, so that each version has its results; a CIF that GSAS-II and the journals read. |
Summary of a refinement
run_summary
| Name |
Results/{control} {time} summary.txt (extension txt) |
| Role |
output |
| Contents |
What a run reached, to read (P57): the agreement over all the points and over those with Bragg contributions (Rp, Rwp, Rexp, \(\chi^2\), the conventional R's, the deviance, the Durbin–Watson d and its bound, the goodness of fit in \(\sigma\)'s), the global \(\chi^2\), the Bérar factor, each phase's reflections, R_Bragg, R_F, volume and weight fraction, the amorphous content, and the refined parameters with their esd's. |
| Format |
plain text (listing::summary_text) |
| FullProf |
CODFIL.sum |
| GSAS-II |
none |
| Written by |
drs results, with the results file |
| Status |
decided (L256) |
| Why this name |
Written beside the results file it summarises, named by its control file and time; the record stays the results file (L093), the summary is for reading. |
Listing of a refinement
run_listing
| Name |
Results/{control} {time} listing.txt (extension txt) |
| Role |
output |
| Contents |
A run cycle by cycle (P57): each cycle's agreement, the steps refused, the steering's notes, every parameter's value, shift, esd and shift/esd and each phase's R_Bragg and R_F; the summary at the end. |
| Format |
plain text (listing::listing_text) |
| FullProf |
CODFIL.out |
| GSAS-II |
the refinement's log in the .gpx (its covariance and history) |
| Written by |
drs results, with the results file |
| Status |
decided (L256) |
| Why this name |
Written beside the results file, named by its control file and time, so that a run can be followed cycle by cycle without the app. |
CIF for deposition
deposition_cif
| Name |
Results/{control} {phase}.cif (extension cif) |
| Role |
output |
| Contents |
A phase's refined structure with its uncertainties, the experiment and the agreement factors (L083). |
| Format |
CIF (IUCr core and powder dictionaries) |
| FullProf |
CODFIL.cif / CODFILn_dis.cif (Rpa, news) |
| GSAS-II |
the project's CIF export (G2export_CIF.py L4827) |
| Written by |
drs cif (cif_write::deposition); drs results, with the results file (results::write) |
| Status |
decided (L099) |
| Why this name |
Named by the refinement and the phase, so that two phases give two files and a journal's reader knows which is which. |
Distances, angles and bond valences
bonds_report
| Name |
Results/{control} {phase} bonds.txt (extension txt) |
| Role |
output |
| Contents |
The phase's interatomic distances and angles with their uncertainties and the bond-valence sums (P12, L083). |
| Format |
plain text, as drs bonds prints it |
| FullProf |
CODFILn.dis and CODFILn_sum.bvs (Bond_Str) |
| GSAS-II |
the distance and angle tables of the .lst |
| Written by |
drs bonds |
| Status |
decided (L099) |
| Why this name |
Named by the refinement and the phase, not by FullProf's phase number. |
Control file exported for FullProf
fullprof_pcr_export
| Name |
Exports/FullProf/{control}.pcr (extension pcr) |
| Role |
output |
| Contents |
The control file in FullProf's terms, where FullProf can express it (L066, L069). |
| Format |
FullProf's .pcr (COMM format) |
| FullProf |
CODFIL.pcr itself |
| GSAS-II |
none |
| Written by |
drs convert <file.drc> --to (control::pcr_export) |
| Status |
decided (L099: FullProf's names, which FullProf requires, in a folder of their own; L123: in Exports/FullProf/, Josu, where FullProf/ holds the original files) |
| Why this name |
FullProf finds its files by CODFIL; a FullProf folder keeps its names, and the files FullProf writes there, apart from ours. |
Background file exported for FullProf
fullprof_background_export
| Name |
Exports/FullProf/{control}.bac (extension bac) |
| Role |
output |
| Contents |
The background at the data's points, in FullProf's first format (Nba = 1; L082). |
| Format |
FullProf's .bac, first format (FullProf_Manual.pdf, p. 8) |
| FullProf |
CODFIL.bac |
| GSAS-II |
none |
| Written by |
control::pcr_export |
| Status |
decided (L099: FullProf's name; L123: in Exports/FullProf/, Josu, where FullProf/ holds the original files) |
| Why this name |
FullProf reads CODFIL.bac by the control file's name. |
Reflection list exported for FullProf
fullprof_reflections_export
| Name |
Exports/FullProf/{control}{n}.hkl (extension hkl) |
| Role |
output |
| Contents |
A profile-matching phase's reflections and intensities (Jbt = 2, Irf = 2). |
| Format |
FullProf's reflection list (FullProf_Manual.pdf, p. 11) |
| FullProf |
CODFILn.hkl |
| GSAS-II |
none |
| Written by |
control::pcr_export |
| Status |
decided (L099: FullProf's name; L123: in Exports/FullProf/, Josu, where FullProf/ holds the original files) |
| Why this name |
FullProf reads CODFILn.hkl by the control file's name and the phase's number. |
Resolution file exported for FullProf
fullprof_resolution_export
| Name |
Exports/FullProf/{control}.irf (extension irf) |
| Role |
output |
| Contents |
The instrument's widths for FullProf (Res = 1–4). |
| Format |
FullProf's resolution file (FullProf_Manual.pdf, p. 70) |
| FullProf |
the .irf named on line 6 |
| GSAS-II |
none |
| Written by |
control::pcr_export |
| Status |
decided (L099: FullProf's name; L123: in Exports/FullProf/, Josu, where FullProf/ holds the original files) |
| Why this name |
Written beside the exported .pcr that names it. |
Data exported for FullProf
fullprof_data_export
| Name |
Exports/FullProf/{control}.xys (extension xys) |
| Role |
output |
| Contents |
The data after the operations, for FullProf (Ins = 10). |
| Format |
FullProf's XYDATA (formats::write) |
| FullProf |
CODFIL.dat or the file of 'Files =>' |
| GSAS-II |
none |
| Written by |
control::pcr_export |
| Status |
decided (L099: FullProf's name; L123: in Exports/FullProf/, Josu, where FullProf/ holds the original files) |
| Why this name |
Written beside the exported .pcr that names it. |
Reflection notes
reflection_notes
| Name |
{control} notes.toml (extension toml) |
| Role |
input |
| Contents |
The user's notes on the refinement's reflections and peaks (W8): a reflection or a 2\(\theta\) and what was seen there. |
| Format |
TOML, written by the app |
| FullProf |
none |
| GSAS-II |
none |
| Written by |
the app |
| Status |
decided (L099) |
| Why this name |
Notes are the user's own writing, so they stay visible beside the control file they belong to, not in .drs/ (L093). |
Reflections, exported
export_reflections
| Name |
Exports/{control} reflections.csv (extension csv) |
| Role |
output |
| Contents |
One line per reflection: phase, wavelength, h k l, multiplicity, 2\(\theta\), d, FWHM, η, |F|², I calc, I obs partitioned by the model, its \(\sigma\), (I obs − I calc)/\(\sigma\). |
| Format |
CSV with a header line (results::reflections_csv) |
| FullProf |
CODFILn.hkl (Hkl ≠ 0) |
| GSAS-II |
the reflection list export (G2export_csv.py) |
| Written by |
drs results --exports; the app's Export, on demand |
| Status |
decided (L099) |
| Why this name |
Written only when asked: the record is the results file (L093); an Exports folder keeps what leaves the project apart. |
Series of refinements, table
series_table
| Name |
Results/{control} {time} series.csv (extension csv) |
| Role |
output |
| Contents |
A sequential refinement (P54, P59), one line per pattern: its label, external parameter (the temperature its header gives), cycles, stop, \(\chi^2\), Rp, Rwp, Rexp, each phase's cell volume and su, every free parameter's value and su by name. |
| Format |
CSV with a header line (sequential::series_csv); read by drs parametric |
| FullProf |
CODFIL.seq (Rpa = −2) |
| GSAS-II |
the sequential results' CSV export (G2export_csv.py) |
| Written by |
drs sequential |
| Status |
decided (L317) |
| Why this name |
Written beside the results files, named by the control file and time; one table of the whole series, which a spreadsheet, Plots and drs parametric read. |
Series of refinements, CIF
series_cif
| Name |
Results/{control} {time} series.cif (extension cif) |
| Role |
output |
| Contents |
A sequential refinement (P59): an index block of the patterns (label, parameter, \(\chi^2\), Rwp, overall block id), then every pattern's results file, its blocks renamed to stay unique. |
| Format |
pdCIF, multi-block (sequential::series_cif; split_series gives each pattern's results file back) |
| FullProf |
none: one CODFIL.sum and .prf per pattern |
| GSAS-II |
the sequential results as a multi-block CIF (G2export_CIF.py) |
| Written by |
drs sequential |
| Status |
decided (L317) |
| Why this name |
One file holds the whole series for deposition and for Publish (D8), every number the core's. |
Profile, exported
export_profile
| Name |
Exports/{control} profile.csv (extension csv) |
| Role |
output |
| Contents |
One line per point: 2\(\theta\), Yobs, \(\sigma\), Ycal, the background, each phase's curve, the weighted difference, the cumulative \(\chi^2\) as a fraction of the whole. |
| Format |
CSV with a header line (results::profile_csv) |
| FullProf |
CODFIL.prf, CODFILn.sub |
| GSAS-II |
the powder pattern export (G2export_csv.py) |
| Written by |
drs results --exports; the app's Export, on demand |
| Status |
decided (L099) |
| Why this name |
Written only when asked, beside the reflections' export. |
Extracted intensities, exported
export_intensities
| Name |
Exports/{control} {phase} intensities.int (extension int) |
| Role |
output |
| Contents |
A Le Bail phase's extracted intensities for structure solution or an integrated-intensity refinement (P35): per reflection h k l, j·Lp·|F|², its \(\sigma\) and 2\(\theta\), the overlapped reflections grouped in clusters by FullProf's rule (−1 within a cluster, the sum on its last reflection). |
| Format |
FullProf's CODFILn_cltr.int, Fortran format (3i4,2f16.5,i4,3f14.4) (lebail::int_file) |
| FullProf |
CODFILn_cltr.int (Jbt = 2, More = 1, Jvi = 11; manual, the output files) |
| GSAS-II |
none |
| Written by |
drs results --exports, one per Le Bail phase; the app's Export, on demand |
| Status |
decided (L256: FullProf's format, read by FullProf with Irf = 4 and by its simulated annealing) |
| Why this name |
Written in FullProf's format so that the programs that read it read ours; one file per phase, named by the phase. |
The app's state
app_state
| Name |
.drs/{original} (extension any) |
| Role |
state |
| Contents |
What the app keeps about the project: the versions' metadata, the open windows, the last run (L067, L080). |
| Format |
the app's |
| FullProf |
none |
| GSAS-II |
none (in the .gpx) |
| Written by |
the app |
| Status |
decided (L067, L080) |
| Why this name |
Hidden, so that the project's folder shows only what a person works with. |