../
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Actions
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276ac6
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12 years
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FrederikHeber |
FIX: ExportGraph_ToFiles needs to know about hydrogen treatment to not …
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Analysis
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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Atom
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d760bb
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12 years
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FrederikHeber |
REFACTOR: PowerSetGenerator now creates all orders in one go, not …
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Bond
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7d82a5
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12 years
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FrederikHeber |
Changed bond::ptr into boost::shared_ptr.
Changes:
- refactored some …
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Descriptors
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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documentation
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201199
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12 years
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FrederikHeber |
DOCU: Added documentation explaining purpose of potentials.
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Dynamics
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4882d5
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12 years
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FrederikHeber |
Rewrote VerletIntegrationAction to diminish dependence on ForceMatrix. …
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Element
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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Filling
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0e2e6c
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12 years
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FrederikHeber |
DEBUG: Checked that RandomInserter does its job correctly (correct undo).
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Fragmentation
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863456
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12 years
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FrederikHeber |
Small changes to printAtomMask().
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FunctionApproximation
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da2d5c
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12 years
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FrederikHeber |
Removed parameter charges from getFragmentSpecificExtractor().
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Graph
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9291d04
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12 years
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FrederikHeber |
Split saturation with hydrogen of treatment of hydrogen.
- now …
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Helpers
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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Jobs
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c91572
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12 years
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FrederikHeber |
DOCUFIX: Replaced \text by \mathrm in some formulas.
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LinkedCell
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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Parameters
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cf1d82
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12 years
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FrederikHeber |
Parameter now contains Value, not inherits.
- added several function …
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Parser
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1f3b2a
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12 years
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FrederikHeber |
FIX: double inclusion prevention of Parser/exceptions corrected.
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Potentials
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da2d5c
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12 years
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FrederikHeber |
Removed parameter charges from getFragmentSpecificExtractor().
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RandomNumbers
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7edb2c
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12 years
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FrederikHeber |
RandomNumbers and Shapes are now (installed) shared not convenience …
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Shapes
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2defa9
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12 years
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FrederikHeber |
FIX: (ShapeFactory) wrong test for trivial rotations
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Tesselation
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c29c0a
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12 years
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FrederikHeber |
FIX: triangleintersectionlist suffered numerical instabilities.
- if …
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Thermostats
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5251af
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12 years
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FrederikHeber |
FIX: ThermoStatContainer generated a default thermostat but did not …
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UIElements
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37e910
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12 years
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FrederikHeber |
FIX: Qt3D changed cylinder offset to barimetric center.
- this caused …
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unittests
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6efcae
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12 years
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FrederikHeber |
SerializablePotential is new type to be stored in PotentialRegistry.
…
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AtomIdSet.cpp
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5.8 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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AtomIdSet.hpp
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1.8 KB
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6aad6f
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13 years
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FrederikHeber |
FIX: molecule::containsAtom() is now const and has const param, added …
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Box.cpp
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12.1 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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Box.hpp
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4.6 KB
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97f9b9
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13 years
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FrederikHeber |
SetBoundaryConditionsAction requires vector<string> instead of string …
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Box_BoundaryConditions.cpp
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7.3 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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Box_BoundaryConditions.hpp
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2.4 KB
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de2031
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13 years
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FrederikHeber |
BoundaryConditionValidator implemented
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builder.cpp
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1.5 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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builder_init.cpp
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5.1 KB
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14de8e1
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12 years
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FrederikHeber |
Molecuilder parses and executes python script 'molecuilder.py' prior …
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builder_init.hpp
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329 bytes
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b5d38d
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13 years
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FrederikHeber |
Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
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cleanUp.cpp
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5.5 KB
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ff9e5a
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12 years
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FrederikHeber |
Refactoring: AllAtomsInsideVolumeAction uses ShapeRegistry
- …
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cleanUp.hpp
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354 bytes
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567357
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13 years
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FrederikHeber |
FIX: cleanUp() replaced by module_reinit() and .._exit() in …
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config.cpp
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1.8 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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config.hpp
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483 bytes
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41a467
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13 years
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FrederikHeber |
LARGE: config class is now just a tiny container.
- this was …
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controller.cpp
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1.2 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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controller_AddOn_MPQCCommandJob.cpp
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1.2 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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controller_MPQCCommandJob.cpp
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13.8 KB
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8b58ac
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12 years
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FrederikHeber |
KeySetsContainer::ParseKeySets() may now parse arbitrary files.
- …
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controller_MPQCCommandJob.hpp
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1.1 KB
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856d05
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12 years
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FrederikHeber |
MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls.
- …
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ControllerOptions_MPQCCommandJob.cpp
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2.4 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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ControllerOptions_MPQCCommandJob.hpp
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910 bytes
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856d05
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12 years
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FrederikHeber |
MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls.
- …
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Formula.cpp
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15.1 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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Formula.hpp
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4.0 KB
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47ed3d
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13 years
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FrederikHeber |
Removed some old output functions in element, Formula, and molecule.
…
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IdPool.hpp
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2.8 KB
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b97a60
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13 years
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FrederikHeber |
Modified IdPool implementation to give either unique or continuous …
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IdPool_impl.hpp
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3.7 KB
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5a4cbc
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13 years
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FrederikHeber |
VERBOSITY: Increased verbosity threshold of some outputs connected to …
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IdPool_policy.hpp
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1.0 KB
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b97a60
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13 years
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FrederikHeber |
Modified IdPool implementation to give either unique or continuous …
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LevMartester.cpp
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14.3 KB
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da2d5c
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12 years
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FrederikHeber |
Removed parameter charges from getFragmentSpecificExtractor().
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Makefile.am
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17.5 KB
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4d4ef8
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12 years
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FrederikHeber |
FIX: Enforce binding to libMolecuilderJobs for Server and PoolWorker.
…
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molecule.cpp
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36.9 KB
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4e904b
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12 years
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FrederikHeber |
Removed atom::IsInShape().
- this makes libMolecuilderAtom not depend …
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molecule.hpp
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9.0 KB
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9291d04
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12 years
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FrederikHeber |
Split saturation with hydrogen of treatment of hydrogen.
- now …
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molecule_geometry.cpp
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18.2 KB
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9291d04
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12 years
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FrederikHeber |
Split saturation with hydrogen of treatment of hydrogen.
- now …
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molecule_graph.cpp
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13.2 KB
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7d82a5
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12 years
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FrederikHeber |
Changed bond::ptr into boost::shared_ptr.
Changes:
- refactored some …
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MoleculeLeafClass.cpp
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3.8 KB
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339910
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12 years
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FrederikHeber |
Fragmentation now operates on a single molecule.
- FragmentMolecule() …
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MoleculeLeafClass.hpp
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1.1 KB
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339910
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12 years
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FrederikHeber |
Fragmentation now operates on a single molecule.
- FragmentMolecule() …
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moleculelist.cpp
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21.9 KB
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7d82a5
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12 years
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FrederikHeber |
Changed bond::ptr into boost::shared_ptr.
Changes:
- refactored some …
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MoleculeListClass.hpp
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1.4 KB
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dcbb5d
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12 years
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FrederikHeber |
REFACTOR: Replaced SortIndex by a distinct class to allow replacement.
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poolworker.cpp
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1.4 KB
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1b01e9
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12 years
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FrederikHeber |
FIX: Server missed forced binding to MPQCJob.
- present was only to …
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PythonScripting.hpp
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4.4 KB
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14de8e1
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12 years
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FrederikHeber |
Molecuilder parses and executes python script 'molecuilder.py' prior …
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Server.cpp
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1.4 KB
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1b01e9
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12 years
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FrederikHeber |
FIX: Server missed forced binding to MPQCJob.
- present was only to …
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types.hpp
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482 bytes
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56f73b
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14 years
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FrederikHeber |
Added config.h also to all header files, code check test ascertain …
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version.h
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103 bytes
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5f8660a
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14 years
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FrederikHeber |
Changed PACKAGENAME and version.
- rename ESPACKVersion in …
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World.cpp
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23.0 KB
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7d82a5
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12 years
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FrederikHeber |
Changed bond::ptr into boost::shared_ptr.
Changes:
- refactored some …
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World.hpp
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15.6 KB
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992bd5
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13 years
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ankele |
fixed some typoes in comments
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World_calculations.hpp
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743 bytes
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3139b2
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13 years
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FrederikHeber |
Renamed ActionTrait and ActionTraits.
- the specialized Trait …
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WorldTime.cpp
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2.2 KB
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94d5ac6
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12 years
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FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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WorldTime.hpp
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2.0 KB
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040a5c
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13 years
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FrederikHeber |
WorldTime is now Observable.
- this is required for the …
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