../
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Actions
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cb98f1
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8 years
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FrederikHeber |
FIX: One Definition Rule violation by mpqc.
- mpqc.cc implements …
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Analysis
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cb98f1
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8 years
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FrederikHeber |
FIX: One Definition Rule violation by mpqc.
- mpqc.cc implements …
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Atom
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4ecb2d
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8 years
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FrederikHeber |
Moved LinearAlgebra sub-package into ThirdParty folder.
- needed to …
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Bond
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2edf77
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9 years
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FrederikHeber |
DISTFIX: Added AdjacencyMatcher and TriangleMatcher noinst targets.
- …
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Descriptors
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cb98f1
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8 years
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FrederikHeber |
FIX: One Definition Rule violation by mpqc.
- mpqc.cc implements …
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documentation
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c5e75f3
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8 years
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FrederikHeber |
ParticleType_t is now an unsigned int.
- this allows direct use of …
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Dynamics
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7f833c
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10 years
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FrederikHeber |
Giving the maximum components over all force vectors in ForceAnnealing.
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Element
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3b1c36
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9 years
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FrederikHeber |
Entered HBondDistance results from VSpeShape into elements_db.
- we …
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Filling
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cb98f1
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8 years
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FrederikHeber |
FIX: One Definition Rule violation by mpqc.
- mpqc.cc implements …
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Fragmentation
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cb98f1
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8 years
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FrederikHeber |
FIX: One Definition Rule violation by mpqc.
- mpqc.cc implements …
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FunctionApproximation
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4ecb2d
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8 years
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FrederikHeber |
Moved LinearAlgebra sub-package into ThirdParty folder.
- needed to …
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Graph
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cb98f1
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8 years
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FrederikHeber |
FIX: One Definition Rule violation by mpqc.
- mpqc.cc implements …
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Helpers
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143263
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9 years
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FrederikHeber |
Added getSelected..Ids() for both atoms and molecules.
- added static …
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Jobs
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cb98f1
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8 years
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FrederikHeber |
FIX: One Definition Rule violation by mpqc.
- mpqc.cc implements …
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LinkedCell
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cb98f1
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8 years
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FrederikHeber |
FIX: One Definition Rule violation by mpqc.
- mpqc.cc implements …
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Parameters
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4ecb2d
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8 years
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FrederikHeber |
Moved LinearAlgebra sub-package into ThirdParty folder.
- needed to …
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Parser
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cb98f1
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8 years
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FrederikHeber |
FIX: One Definition Rule violation by mpqc.
- mpqc.cc implements …
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Potentials
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4ecb2d
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8 years
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FrederikHeber |
Moved LinearAlgebra sub-package into ThirdParty folder.
- needed to …
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Python
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a963cf
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9 years
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FrederikHeber |
executePythonScriptFile() calls executePythonScript() now.
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RandomNumbers
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53ef0d4
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8 years
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FrederikHeber |
FIX: Missing CodePatterns_LDFLAGS or AM_LDFLAGS or missing boost …
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Shapes
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53ef0d4
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8 years
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FrederikHeber |
FIX: Missing CodePatterns_LDFLAGS or AM_LDFLAGS or missing boost …
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Tesselation
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cb98f1
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8 years
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FrederikHeber |
FIX: One Definition Rule violation by mpqc.
- mpqc.cc implements …
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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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cb98f1
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8 years
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FrederikHeber |
FIX: One Definition Rule violation by mpqc.
- mpqc.cc implements …
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unittests
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cb98f1
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8 years
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FrederikHeber |
FIX: One Definition Rule violation by mpqc.
- mpqc.cc implements …
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AtomIdSet.cpp
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6.3 KB
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f01769
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9 years
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FrederikHeber |
Replaced World::getAtom() wherever possible by const version.
- some …
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AtomIdSet.hpp
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2.0 KB
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f01769
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9 years
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FrederikHeber |
Replaced World::getAtom() wherever possible by const version.
- some …
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Box.cpp
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12.2 KB
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574d377
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9 years
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FrederikHeber |
Using static Observable::..NotificationsChannel() functions.
- …
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Box.hpp
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4.6 KB
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25aa5a
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10 years
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FrederikHeber |
FIX: Box::setM() did not use const ref as argument.
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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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1.8 KB
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c13b91
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10 years
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FrederikHeber |
Gui is returning error code of 5 (in test mode) if (last) action …
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builder_init.cpp
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5.4 KB
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d32f60
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8 years
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FrederikHeber |
FIX: Corrected copyright year to current one.
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builder_init.hpp
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327 bytes
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7d0a4e
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9 years
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FrederikHeber |
Storing the id of the main thread in static global variable.
- this …
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cleanUp.cpp
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7.7 KB
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5d8f4f
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9 years
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FrederikHeber |
Added MoleculeObserver as pendant to AtomObserver for molecules.
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cleanUp.hpp
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402 bytes
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74459a
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11 years
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FrederikHeber |
Added --disable-action-thread to allow disabling of extra run thread.
…
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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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7537d1
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9 years
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FrederikHeber |
Removing setting net force to zero and setting hasForce to true.
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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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EntityObserver.hpp
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2.1 KB
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d4ba3f
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9 years
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FrederikHeber |
Extracted common code out of Molecule/AtomObserver into …
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EntityObserver_impl.hpp
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1.5 KB
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d4ba3f
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9 years
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FrederikHeber |
Extracted common code out of Molecule/AtomObserver into …
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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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16.0 KB
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440ac3
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8 years
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FrederikHeber |
Prefixed Controller, Server, and PoolWorker.
- renamed to …
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molecule.cpp
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46.8 KB
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1c9eb8
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9 years
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FrederikHeber |
FIX: molecule::SetNameFromFilename did not notify about …
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molecule.hpp
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14.2 KB
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67c4ea
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9 years
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FrederikHeber |
FIX: molecule returned BondCount twice as large.
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molecule_geometry.cpp
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17.6 KB
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f01769
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9 years
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FrederikHeber |
Replaced World::getAtom() wherever possible by const version.
- some …
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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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3.7 KB
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a7aebd
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10 years
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FrederikHeber |
World removes empty molecules.
- on destroyAtom() of molecule's last …
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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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MoleculeObserver.cpp
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1.7 KB
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d4ba3f
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9 years
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FrederikHeber |
Extracted common code out of Molecule/AtomObserver into …
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MoleculeObserver.hpp
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896 bytes
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d4ba3f
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9 years
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FrederikHeber |
Extracted common code out of Molecule/AtomObserver into …
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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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ThreadGuard.hpp
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810 bytes
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7d0a4e
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9 years
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FrederikHeber |
Storing the id of the main thread in static global variable.
- this …
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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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32.2 KB
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0249ce
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8 years
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FrederikHeber |
FIX: Pop..Action need to check whether stack is actually non-empty.
- …
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World.hpp
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19.8 KB
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2affd1
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9 years
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FrederikHeber |
Removed molecules_deprecated from World and unnecessary includes of …
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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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574d377
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9 years
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FrederikHeber |
Using static Observable::..NotificationsChannel() functions.
- …
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WorldTime.hpp
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2.0 KB
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e3f9b8
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11 years
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FrederikHeber |
FIX: WorldTime's dstor is now virtual.
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