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Merge branch 'master' of github.com:vincefn/objcryst into upstream-objcryst
* 'master' of github.com:vincefn/objcryst: Enable automatic re-generation of HKL's for a PowderPatternDiffraction when the spacegroup is changed, or when the lattice parameters change (the latter only outside of an optimisation). This is done by making all the HKL attributes mutable, and overloading the SetHKL and GenHKLFullSpace, GenHKLFullSpace2 with a protected const version, which should only be used for powder diffraction (and not single crystal data). This should address diffpy/pyobjcryst#32 Update makefile to wxwidgets 3.2 and fftw to 3.3.10 ; update macOS Xcode project to make a universal binary with X86_64 and ARM64 architectures RefinableObj: change list<> to std::list<> to avoid compiler ambiguity with boost list. PowderPatternDiffraction: add GetFhklObsSq() and HasFhklObsSq() Correct update check code for YYYYNNN format. disable glcanvasegl for wxWindgets compilation under linux to avoid linking errors (?) Update wiki2pdf.py for python 3 Update Fox version. Add fenske-hall z-matrix with hydrogens to cimetidine tutorial. Update macOS build config and makefile with wxwidgets 3.1.6. Remove obsolete makefiles. Update changelog and windows project files Use a valid XML output for a Molecule RigidGroup, writing atoms as Atom1, Atom2 etc... instead of repeating the Atom attribute. Fixes vincefn/objcryst#52. The saved files will not be backwards-compatible (readable but the list of atoms in the rigid group will not be read) Fix double loop in PowderPattern::PrepareIntegratedRfactor. Better GetFormula for Crystal and Molecule Crystal::XMLInput(): add a hook to re-use atomic scattering power when mDeleteSubObjInDestructor is False. This is useful when re-loading Crystal configurations using their xml descriptions repeatedly, notably in python. Add relative_length_tolerance and absolute_angle_tolerance_degree to SpaceGroupExplorer::Run() and RunAll() Correct precision for Crystal::GetFormula() Add access to the weight (g/mol) for ScatteringPowerAtom and Crystal Add access to the weight (g/mol) for ScatteringPowerAtom and Crystal CreateCrystalFromCIF: throw exception if no crystal structure is found Add int_ptr() function to enable unique identification of objects through their address - useful in python where the wrapped object has a different address
2 parents d9fed52 + d5ca14e commit c45c6d7

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‎ChangeLog.txt‎

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@@ -1,16 +1,26 @@
1-
#### 2020.1 (January 2021)
1+
#### 2022.1 (May 2022)
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NEW FEATURES
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* Add cylindrical absorption correction (mu*R)
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* Access to Crystallography Open Database now uses an http access without
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need for MySQL, and should work through firewalls
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* Added more internal functions for the pyobjcryst Python interface.
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See https://pyobjcryst.readthedocs.io/en/latest/examples/index.html
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IMPROVEMENTS
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* Improve indexing: use the integrated goodness-of-fit based on P1 integration
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intervals as a default indicator, normalised by the number of reflections
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used (* nb_refl / nb_refl_P1)
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* Switched to wxWidgets 3.1
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* When using --cif2pattern, do not convert atoms to a Molecule (faster)
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* Fox grid allows a working directory with spaces in the path.
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* In the XML output, the atom list inside a RigidGroup will now be
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valid XML. NB: older Fox versions will not be able to read correctly
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the list of atoms inside the group.
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BUG FIXES
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* Correct EstimateCellVolume estimation for orthorombic F
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* Correct calculation of integrated figures of merit (Rwp, etc..)
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with multiple crystalline phases (https://github.com/vincefn/objcryst/pull/53)
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* + several minor issues
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#### 2017.2 (28 June 2017)

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5100+
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5101+
);
50435102
OTHER_LDFLAGS = (
50445103
"-framework",
50455104
Foundation,
@@ -5158,7 +5217,7 @@
51585217
GCC_OPTIMIZATION_LEVEL = 3;
51595218
GCC_STRICT_ALIASING = NO;
51605219
MACOSX_DEPLOYMENT_TARGET = 10.10;
5161-
ONLY_ACTIVE_ARCH = YES;
5220+
ONLY_ACTIVE_ARCH = NO;
51625221
OTHER_CFLAGS = "";
51635222
SKIP_INSTALL = YES;
51645223
};

‎Fox/Fox_vc12.sln‎

Lines changed: 7 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -16,26 +16,26 @@ EndProject
1616
Global
1717
GlobalSection(SolutionConfigurationPlatforms) = preSolution
1818
Debug|Win32 = Debug|Win32
19-
Release_XP_NoCOD|Win32 = Release_XP_NoCOD|Win32
19+
Release (profile-guided optim generate)|Win32 = Release (profile-guided optim generate)|Win32
2020
Release|Win32 = Release|Win32
2121
EndGlobalSection
2222
GlobalSection(ProjectConfigurationPlatforms) = postSolution
2323
{2775CD9F-FFF3-4373-A229-94DD4B6D7747}.Debug|Win32.ActiveCfg = Debug|Win32
2424
{2775CD9F-FFF3-4373-A229-94DD4B6D7747}.Debug|Win32.Build.0 = Debug|Win32
25-
{2775CD9F-FFF3-4373-A229-94DD4B6D7747}.Release_XP_NoCOD|Win32.ActiveCfg = Release_XP_NoCOD|Win32
26-
{2775CD9F-FFF3-4373-A229-94DD4B6D7747}.Release_XP_NoCOD|Win32.Build.0 = Release_XP_NoCOD|Win32
25+
{2775CD9F-FFF3-4373-A229-94DD4B6D7747}.Release (profile-guided optim generate)|Win32.ActiveCfg = Release (profile-guided optim generate)|Win32
26+
{2775CD9F-FFF3-4373-A229-94DD4B6D7747}.Release (profile-guided optim generate)|Win32.Build.0 = Release (profile-guided optim generate)|Win32
2727
{2775CD9F-FFF3-4373-A229-94DD4B6D7747}.Release|Win32.ActiveCfg = Release|Win32
2828
{2775CD9F-FFF3-4373-A229-94DD4B6D7747}.Release|Win32.Build.0 = Release|Win32
2929
{39353CCC-A61A-47C9-8C1F-30FA52D3A1A2}.Debug|Win32.ActiveCfg = Debug|Win32
3030
{39353CCC-A61A-47C9-8C1F-30FA52D3A1A2}.Debug|Win32.Build.0 = Debug|Win32
31-
{39353CCC-A61A-47C9-8C1F-30FA52D3A1A2}.Release_XP_NoCOD|Win32.ActiveCfg = Release_XP_NoCOD|Win32
32-
{39353CCC-A61A-47C9-8C1F-30FA52D3A1A2}.Release_XP_NoCOD|Win32.Build.0 = Release_XP_NoCOD|Win32
31+
{39353CCC-A61A-47C9-8C1F-30FA52D3A1A2}.Release (profile-guided optim generate)|Win32.ActiveCfg = Release (profile-guided optim generate)|Win32
32+
{39353CCC-A61A-47C9-8C1F-30FA52D3A1A2}.Release (profile-guided optim generate)|Win32.Build.0 = Release (profile-guided optim generate)|Win32
3333
{39353CCC-A61A-47C9-8C1F-30FA52D3A1A2}.Release|Win32.ActiveCfg = Release|Win32
3434
{39353CCC-A61A-47C9-8C1F-30FA52D3A1A2}.Release|Win32.Build.0 = Release|Win32
3535
{BA6FA16F-837D-4869-90B9-44ACCD4EC001}.Debug|Win32.ActiveCfg = Debug|Win32
3636
{BA6FA16F-837D-4869-90B9-44ACCD4EC001}.Debug|Win32.Build.0 = Debug|Win32
37-
{BA6FA16F-837D-4869-90B9-44ACCD4EC001}.Release_XP_NoCOD|Win32.ActiveCfg = Release_XP_NoCOD|Win32
38-
{BA6FA16F-837D-4869-90B9-44ACCD4EC001}.Release_XP_NoCOD|Win32.Build.0 = Release_XP_NoCOD|Win32
37+
{BA6FA16F-837D-4869-90B9-44ACCD4EC001}.Release (profile-guided optim generate)|Win32.ActiveCfg = Release (profile-guided optim generate)|Win32
38+
{BA6FA16F-837D-4869-90B9-44ACCD4EC001}.Release (profile-guided optim generate)|Win32.Build.0 = Release (profile-guided optim generate)|Win32
3939
{BA6FA16F-837D-4869-90B9-44ACCD4EC001}.Release|Win32.ActiveCfg = Release|Win32
4040
{BA6FA16F-837D-4869-90B9-44ACCD4EC001}.Release|Win32.Build.0 = Release|Win32
4141
EndGlobalSection

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