../
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Actions
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5f364e
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11 years
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FrederikHeber |
FIX: Fix typo in error msg of FillRegularGridAction.
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Analysis
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a2a2f7
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11 years
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FrederikHeber |
Huge warning fix.
- fixed unused variables.
- fixed set but unused …
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Atom
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fb9f6d
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11 years
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FrederikHeber |
FIX: GraphNode's operator<<() omitted commata between components.
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Bond
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5aaa43
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12 years
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FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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Descriptors
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353326
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11 years
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FrederikHeber |
FIX: Changed LIBADDs and LDADDs to get rid of libtool patching.
- …
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documentation
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48d20d
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12 years
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FrederikHeber |
Added new action FitPotentialAction to fit empirical potentials.
- …
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Dynamics
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bcb593
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11 years
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FrederikHeber |
FIX: VerletIntegrationAction now assumes forces have just been …
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Element
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76096d
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11 years
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FrederikHeber |
FIX: Several fixes found through CppCheck.
- strncpy does not always …
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Filling
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a2a2f7
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11 years
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FrederikHeber |
Huge warning fix.
- fixed unused variables.
- fixed set but unused …
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Fragmentation
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ae68b5
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11 years
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FrederikHeber |
Fixed some boost serialization static warnings.
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FunctionApproximation
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a2a2f7
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11 years
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FrederikHeber |
Huge warning fix.
- fixed unused variables.
- fixed set but unused …
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Graph
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ec7511
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11 years
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FrederikHeber |
FIX: CyclicStructureAnalysis falsely used DFS, skipped some cycles.
- …
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Helpers
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adb51ab
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11 years
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FrederikHeber |
FragmentationAction stores cycles to file and in …
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Jobs
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ae68b5
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11 years
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FrederikHeber |
Fixed some boost serialization static warnings.
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LinkedCell
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5aaa43
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12 years
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FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
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Parameters
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a2a2f7
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11 years
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FrederikHeber |
Huge warning fix.
- fixed unused variables.
- fixed set but unused …
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Parser
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4b10fd
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11 years
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FrederikHeber |
XmlParser::load() now gives each different charge a different element. …
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Potentials
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a2a2f7
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11 years
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FrederikHeber |
Huge warning fix.
- fixed unused variables.
- fixed set but unused …
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Python
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57388c9
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11 years
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FrederikHeber |
FIX: Test on skipping load/store session from python script was wrong …
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RandomNumbers
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214240
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12 years
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FrederikHeber |
FIX: Most of the includedirs were wrongly set.
- each just needs to …
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Shapes
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a2a2f7
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11 years
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FrederikHeber |
Huge warning fix.
- fixed unused variables.
- fixed set but unused …
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Tesselation
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a2a2f7
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11 years
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FrederikHeber |
Huge warning fix.
- fixed unused variables.
- fixed set but unused …
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Thermostats
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f73351
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11 years
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FrederikHeber |
FIX: Some Thermostats would cause NaN on zero temperature.
- …
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UIElements
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a2a2f7
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11 years
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FrederikHeber |
Huge warning fix.
- fixed unused variables.
- fixed set but unused …
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unittests
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4d4caf
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11 years
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FrederikHeber |
DISTFIX: Did not delete csv files PartialNucleiChargeFitterUnitTest …
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AtomIdSet.cpp
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6.0 KB
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c1353f5
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11 years
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FrederikHeber |
Added AtomIdSet cstor that converts from a KeySet.
- as this requires …
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AtomIdSet.hpp
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1.9 KB
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c1353f5
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11 years
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FrederikHeber |
Added AtomIdSet cstor that converts from a KeySet.
- as this requires …
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Box.cpp
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12.1 KB
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a2a2f7
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11 years
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FrederikHeber |
Huge warning fix.
- fixed unused variables.
- fixed set but unused …
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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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7e3f11a
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11 years
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FrederikHeber |
Moved PythonScripting into own folder and created convenience library. …
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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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6.2 KB
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6367dd
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11 years
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FrederikHeber |
ActionHistory now is part of ActionQueue.
- TESTFIX: changes to …
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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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13.9 KB
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5aaa43
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12 years
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FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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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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Makefile.am
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17.2 KB
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87ec81
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11 years
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FrederikHeber |
ShapeFactory removed from libMolecuilderShapes.
- Factory is right …
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molecule.cpp
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38.0 KB
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aeb694
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11 years
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FrederikHeber |
Added molecule::getBoundingShape() (renamed old to ...Sphere()).
- …
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molecule.hpp
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9.5 KB
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aeb694
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11 years
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FrederikHeber |
Added molecule::getBoundingShape() (renamed old to ...Sphere()).
- …
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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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13.3 KB
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5aaa43
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12 years
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FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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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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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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24.3 KB
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126867
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11 years
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FrederikHeber |
Actions no longer register themselves, ActionQueue::addAction() …
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World.hpp
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16.6 KB
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2a8731
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11 years
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FrederikHeber |
World now has channel TimeChanged.
- FIX: SetWorldTimeAction uses now …
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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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2.1 KB
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5aaa43
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12 years
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FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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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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