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locsmith
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xcamshift
xcamshift - a port of the camshift chemical shift force-field for xplor-nih
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commit v1.0 distribution images
#81
locsmith
closed
9 years ago
0
make md5sum file a gzip to force download
#80
locsmith
closed
9 years ago
0
Distribution
#79
locsmith
closed
9 years ago
0
add download url for 1.0 OSX X86_64
#78
locsmith
closed
9 years ago
0
Distribution
#77
locsmith
closed
9 years ago
0
Fast_energy_calculator _calc_one_energy is not DRY
#76
locsmith
closed
9 years ago
0
cannot set a value in a CDSVectorFloat from python
#75
locsmith
closed
9 years ago
0
energies are not limited by tanh on negative errors
#74
locsmith
closed
9 years ago
1
short segments give repeated error messages
#73
locsmith
opened
9 years ago
0
line numbers in restraint files
#72
theokara
closed
9 years ago
1
Empty lines in chemical shift restraint files
#71
theokara
closed
9 years ago
1
Theo bugs 1
#70
locsmith
closed
9 years ago
1
xcamshift setup is it required
#69
theokara
opened
9 years ago
0
order of loading RDC and xcamshift force-field
#68
theokara
closed
9 years ago
0
warnings for missing atoms
#67
theokara
closed
9 years ago
0
chemical shifts for 1st and last atoms
#66
theokara
closed
9 years ago
0
! not supported
#65
theokara
closed
9 years ago
0
default force-field library path bad
#64
theokara
closed
9 years ago
0
Alvin bug 3
#63
locsmith
closed
9 years ago
0
some of the test files are missing in version d2dbc5c2c66a475021ed0ee76b89f09bbd06e5ff
#62
htal2
closed
9 years ago
1
build_extension.sh needs to be modified for Linux systems
#61
htal2
opened
9 years ago
0
Error message in compilation of Cython_shift_calculator.pyx
#60
htal2
closed
9 years ago
1
Non bonded speed
#59
varioustoxins
closed
10 years ago
0
Xplor cs io
#58
locsmith
closed
10 years ago
0
Xplor cs io
#57
locsmith
closed
10 years ago
0
remove the need for a _build_native_component_offsets use indexes instead
#56
locsmith
opened
10 years ago
0
add a test of chemical shifts and forces that includes a PRO residue
#55
locsmith
closed
9 years ago
1
modify cython setup script to build debug and release versions
#54
locsmith
opened
10 years ago
0
remove python code from tight inner loops
#53
locsmith
opened
10 years ago
0
add data importer/ extractor for random coil values
#52
locsmith
opened
10 years ago
0
add tests of table importer for HBOND and DISULPHIDE
#51
locsmith
opened
10 years ago
0
add a mechanism to allow the use of a global template
#50
locsmith
opened
10 years ago
0
add a table loader for hydrogen bonds
#49
locsmith
closed
9 years ago
1
xcamshift calls _prepare with STRUCTURE_CHANGED
#48
locsmith
opened
10 years ago
0
camshift table_builder knows too much about the extractors it uses
#47
locsmith
opened
10 years ago
0
Hbond cs
#46
locsmith
closed
10 years ago
0
Numerical discrepancy
#45
htal2
opened
10 years ago
1
ERROR: test_shift_averaging_identical_structures (test_xcamshift_ensemble_gb3.TestXcamshiftEnsembleGB3)
#44
htal2
closed
10 years ago
5
undefined variables in _xPyPot.so
#43
htal2
closed
10 years ago
1
AssertionError in running test_suite.py
#42
htal2
opened
10 years ago
0
"assertItemsEqual" errors when running test_suite.py
#41
htal2
opened
10 years ago
1
Clean up
#40
locsmith
closed
11 years ago
0
delete commented out code
#39
locsmith
opened
11 years ago
0
Speed
#38
locsmith
closed
11 years ago
0
Clean up
#37
locsmith
closed
11 years ago
0
latest updates to make calculations fast
#36
locsmith
closed
11 years ago
0
Speed
#35
locsmith
closed
11 years ago
1
component lists need to output native formats
#34
locsmith
opened
11 years ago
0
prepare target atoms called to eagerly on startup
#33
locsmith
closed
11 years ago
0
the component to result array should be native
#32
locsmith
closed
11 years ago
0
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