 ../
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data/
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1242
(9 years ago)
by jmduarteg:
Fixed bug: NACCESS (weirdly) calculates slightly different ASA values for same molecule in different orientation (i.e. it depends on the choice of axes)!! That produces then some strange BSA values (including some negative) and slight discrepancies. Thus now we run NACCESS always for each of the 2 isolated molecules of the interface and then the complex (and so losing efficiency).
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PdbAsymUnitTest.java
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1242
(9 years ago)
by jmduarteg:
Fixed bug: NACCESS (weirdly) calculates slightly different ASA values for same molecule in different orientation (i.e. it depends on the choice of axes)!! That produces then some strange BSA values (including some negative) and slight discrepancies. Thus now we run NACCESS always for each of the 2 isolated molecules of the interface and then the complex (and so losing efficiency).
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PdbParsersTest.java
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1218
(9 years ago)
by jmduarteg:
Fixed bug: was null pointing in parsing NMR cif files because they don't have crystal parameter fields. Now skipping that properly. Added NMR test entry to test cases.
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PdbTest.java
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1029
(9 years ago)
by jmduarteg:
Fixed hard-coded resources paths broken since major restructuring of project.
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AminoAcidTest.java
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1008
(10 years ago)
by hstehr:
refactoring: adapting test packages to match new package structure
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