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2004-11-04 14:48 tim |
2 |
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|
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* src/brains/: SimInfo.cpp, SimInfo.hpp, SimModel.cpp, |
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SimModel.hpp, Snapshot.hpp, Stats.cpp, Stats.hpp: adding Stats |
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class |
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|
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2004-11-04 14:48 tim |
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|
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* src/brains/Stats.cpp: file Stats.cpp was initially added on |
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branch new_design. |
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|
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2004-11-04 14:48 tim |
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|
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* src/brains/Stats.hpp: file Stats.hpp was initially added on |
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branch new_design. |
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|
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2004-11-04 11:22 gezelter |
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|
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* src/primitives/: DirectionalAtom.cpp, DirectionalAtom.hpp, |
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RigidBody.hpp, StuntDouble.cpp, StuntDouble.hpp: isLinear and |
21 |
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linearAxis are virtual in StuntDouble, but are implemented by |
22 |
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DirectionalAtom and RigidBody In StuntDouble, they should return |
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false and "-1" but there should be logic to figure them out in the |
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other two classes |
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|
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2004-11-04 11:20 gezelter |
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|
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* src/: brains/ForceFields.cpp, integrators/Integrator.cpp: Don't |
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remember what I did |
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|
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2004-11-04 11:20 gezelter |
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|
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* src/UseTheForce/DarkSide/shapes.F90: Breaky Breaky |
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|
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2004-11-04 11:20 gezelter |
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|
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* src/UseTheForce/: DUFF.cpp, WATER.cpp, doForces.F90: fixed useXXX |
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in the entry_plug so that it only is set if the atoms really are in |
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the simulation |
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|
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2004-11-04 11:20 gezelter |
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|
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* samples/water/ssd/ssd.md: testing force fields |
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|
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2004-11-04 11:19 gezelter |
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|
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* samples/shape/linear.in: testing shapes |
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|
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2004-11-03 14:56 tim |
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|
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* src/brains/SimCreator.cpp: file SimCreator.cpp was initially |
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added on branch new_design. |
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|
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2004-11-03 14:56 tim |
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|
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* src/brains/: SimCreator.cpp, SimCreator.hpp: Adding SimCreator |
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class(similar as SimSetup) |
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|
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2004-11-03 14:56 tim |
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|
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* src/brains/SimCreator.hpp: file SimCreator.hpp was initially |
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added on branch new_design. |
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|
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2004-11-03 13:00 tim |
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|
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* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
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UseTheForce/ForceFields.cpp, UseTheForce/LJFF.cpp, |
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UseTheForce/Shapes_FF.cpp, UseTheForce/WATER.cpp, |
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brains/DataStorage.hpp, primitives/Atom.hpp, |
70 |
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primitives/DirectionalAtom.hpp, restraints/Restraints.hpp, |
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visitors/BaseVisitor.hpp, visitors/ZconsVisitor.cpp: ForceFiled get |
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compiled. Still a long way to go ...... |
73 |
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|
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2004-11-03 11:08 tim |
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|
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* ChangeLog, src/brains/SimInfo.cpp, src/brains/SimInfo.hpp, |
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src/constraints/ZConstraint.cpp, src/integrators/NPT.cpp, |
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src/integrators/NPTf.cpp, src/integrators/NPTi.cpp, |
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src/integrators/NPTxyz.cpp, src/integrators/NVT.cpp, |
80 |
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src/io/ZConsReader.cpp, src/primitives/Bend.cpp, |
81 |
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src/primitives/Bond.cpp, src/primitives/GhostBend.cpp, |
82 |
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src/primitives/Molecule.cpp, src/primitives/Molecule.hpp, |
83 |
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src/primitives/SRI.hpp, src/primitives/StuntDouble.cpp, |
84 |
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src/primitives/StuntDouble.hpp, src/primitives/Torsion.cpp, |
85 |
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src/utils/GenericData.hpp, src/visitors/AtomVisitor.cpp, |
86 |
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src/visitors/OtherVisitor.cpp, src/visitors/RigidBodyVisitor.cpp, |
87 |
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src/visitors/ZconsVisitor.cpp, test/utils/Makefile: mess up ...... |
88 |
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|
89 |
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2004-11-02 17:41 tim |
90 |
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|
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* src/utils/LocalndexManager.hpp: file LocalndexManager.hpp was |
92 |
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initially added on branch new_design. |
93 |
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|
94 |
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2004-11-02 17:41 tim |
95 |
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|
96 |
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* src/brains/Migrator.hpp: file Migrator.hpp was initially added on |
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branch new_design. |
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|
99 |
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2004-11-02 17:41 tim |
100 |
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|
101 |
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* src/: brains/Migrator.hpp, brains/SimModel.cpp, |
102 |
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utils/LocalndexManager.hpp: Adding LocalIndexManager and Migrator. |
103 |
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Need unit test |
104 |
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|
105 |
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2004-11-02 11:59 tim |
106 |
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|
107 |
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* src/brains/: SimModel.cpp, SimModel.hpp, SimSnapshotManager.cpp, |
108 |
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SimSnapshotManager.hpp: SimModel in progress |
109 |
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|
110 |
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2004-11-02 11:59 tim |
111 |
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|
112 |
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* src/brains/SimModel.cpp: file SimModel.cpp was initially added on |
113 |
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branch new_design. |
114 |
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|
115 |
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2004-11-02 10:28 chrisfen |
116 |
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|
117 |
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* src/: UseTheForce/DarkSide/shapes.F90, |
118 |
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primitives/StuntDouble.cpp, primitives/StuntDouble.hpp: Shapes |
119 |
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looks like it's working |
120 |
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|
121 |
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2004-11-02 10:27 tim |
122 |
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|
123 |
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* src/utils/MemoryUtils.hpp: file MemoryUtils.hpp was initially |
124 |
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added on branch new_design. |
125 |
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|
126 |
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2004-11-02 10:27 tim |
127 |
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|
128 |
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* src/utils/MemoryUtils.hpp: adding MemoryUtils which provide some |
129 |
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functions for dealing with memory issue |
130 |
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|
131 |
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2004-11-02 10:23 tim |
132 |
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|
133 |
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* src/: brains/SimModel.hpp, brains/Snapshot.hpp, |
134 |
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brains/SnapshotManager.hpp, primitives/Molecule.hpp: adding |
135 |
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SimModel(something similar as SimInfo) |
136 |
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|
137 |
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2004-11-01 17:52 tim |
138 |
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|
139 |
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* src/: applications/simpleBuilder/MoLocator.hpp, |
140 |
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applications/simpleBuilder/simpleBuilder.cpp, |
141 |
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brains/DataStorage.hpp, brains/ForceFields.cpp, |
142 |
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brains/Snapshot.hpp, brains/SnapshotManager.hpp, brains/Thermo.cpp, |
143 |
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constraints/ZConstraint.cpp, integrators/Integrator.cpp, |
144 |
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integrators/NPT.cpp, integrators/NVT.cpp, io/DumpWriter.cpp, |
145 |
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math/SquareMatrix3.hpp, math/Vector3.hpp, |
146 |
+ |
minimizers/OOPSEMinimizer.cpp, primitives/Bend.hpp, |
147 |
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primitives/Bond.hpp, primitives/CutoffGroup.hpp, |
148 |
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primitives/Molecule.cpp, primitives/Molecule.hpp, |
149 |
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primitives/RigidBody.hpp, primitives/Torsion.hpp, |
150 |
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restraints/Restraints.cpp, types/TorsionType.hpp, |
151 |
+ |
utils/PropertyMap.hpp, utils/StringTokenizer.hpp, |
152 |
+ |
visitors/AtomVisitor.cpp, visitors/BaseVisitor.hpp, |
153 |
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visitors/RigidBodyVisitor.cpp: Molecule, Atom, DirectionalAtom, |
154 |
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RigidBody and StuntDouble classes get compiled |
155 |
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|
156 |
+ |
2004-11-01 16:40 tim |
157 |
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|
158 |
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* src/primitives/Torsion.hpp: file Torsion.hpp was initially added |
159 |
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on branch new_design. |
160 |
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|
161 |
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2004-11-01 16:40 tim |
162 |
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|
163 |
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* src/primitives/Bend.hpp: file Bend.hpp was initially added on |
164 |
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branch new_design. |
165 |
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|
166 |
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2004-11-01 16:40 tim |
167 |
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|
168 |
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* src/primitives/Bond.hpp: file Bond.hpp was initially added on |
169 |
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branch new_design. |
170 |
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|
171 |
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2004-11-01 16:40 tim |
172 |
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|
173 |
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* src/primitives/: Bend.hpp, Bond.hpp, Torsion.hpp: add initial |
174 |
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version of Bond, Bend and Torsion. |
175 |
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|
176 |
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2004-11-01 16:37 tim |
177 |
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|
178 |
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* src/types/BendType.hpp: file BendType.hpp was initially added on |
179 |
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branch new_design. |
180 |
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|
181 |
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2004-11-01 16:37 tim |
182 |
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|
183 |
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* src/types/: BendType.hpp, BondType.hpp, TorsionType.hpp: adding |
184 |
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BondType, BendType, TorsionType |
185 |
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|
186 |
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2004-11-01 16:37 tim |
187 |
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|
188 |
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* src/types/TorsionType.hpp: file TorsionType.hpp was initially |
189 |
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added on branch new_design. |
190 |
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|
191 |
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2004-11-01 16:37 tim |
192 |
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|
193 |
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* src/types/BondType.hpp: file BondType.hpp was initially added on |
194 |
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branch new_design. |
195 |
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|
196 |
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2004-11-01 15:15 tim |
197 |
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|
198 |
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* src/primitives/: Atom.cpp, Atom.hpp, Bend.cpp, Bond.cpp, |
199 |
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CutoffGroup.hpp, DirectionalAtom.cpp, DirectionalAtom.hpp, |
200 |
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GhostBend.cpp, Makefile, Molecule.cpp, Molecule.hpp, RigidBody.cpp, |
201 |
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RigidBody.hpp, StuntDouble.cpp, StuntDouble.hpp, Torsion.cpp: |
202 |
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break, break and break..... |
203 |
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|
204 |
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2004-11-01 14:57 tim |
205 |
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|
206 |
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* test/brains/: Atom.cpp, DirectioanlAtom.cpp, DirectionalAtom.cpp, |
207 |
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DirectionalAtom.hpp, RigidBody.cpp, RigidBody.hpp, StuntDouble.cpp, |
208 |
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StuntDouble.hpp: these core classes get compiled |
209 |
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|
210 |
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2004-10-29 17:37 tim |
211 |
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|
212 |
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* test/brains/: Molecule.cpp, Molecule.hpp: more work on Molecule |
213 |
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class |
214 |
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|
215 |
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2004-10-29 17:28 chrisfen |
216 |
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|
217 |
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* src/: UseTheForce/DarkSide/atype.F90, |
218 |
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UseTheForce/DarkSide/shapes.F90, math/RealSphericalHarmonic.cpp, |
219 |
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types/ShapeAtomType.cpp: still debugging |
220 |
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|
221 |
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2004-10-29 17:28 chrisfen |
222 |
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|
223 |
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* src/UseTheForce/: ForceFields.hpp, Shapes_FF.cpp, doForces.F90: |
224 |
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shapes rcut calculator added |
225 |
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|
226 |
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2004-10-29 17:27 chrisfen |
227 |
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|
228 |
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* samples/shape/linear.md: shorter run |
229 |
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|
230 |
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2004-10-29 15:54 tim |
231 |
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|
232 |
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* test/brains/: Molecule.cpp, Molecule.hpp: rewrite Molecule class. |
233 |
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|
234 |
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2004-10-29 11:22 tim |
235 |
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|
236 |
+ |
* test/utils/: GenerateCombination.hpp, ReplaceWildCard.hpp, |
237 |
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ReplaceWildCardTestCase.cpp, ReplaceWildCardTestCase.hpp: Remove |
238 |
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some deprecated files |
239 |
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|
240 |
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2004-10-29 11:20 tim |
241 |
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|
242 |
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* test/brains/: Atom.cpp, Atom.hpp, DirectioanlAtom.cpp, |
243 |
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DirectionalAtom.hpp, RigidBody.cpp, RigidBody.hpp, StuntDouble.hpp: |
244 |
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More painful reconstruction is coming !!! |
245 |
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|
246 |
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2004-10-28 17:34 tim |
247 |
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|
248 |
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* src/brains/DataStorage.hpp, src/utils/next_combination.hpp, |
249 |
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test/brains/DirectioanlAtom.cpp, test/brains/DirectionalAtom.hpp, |
250 |
+ |
test/brains/RigidBody.cpp, test/brains/RigidBody.hpp, |
251 |
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test/brains/StuntDouble.hpp: More work on StuntDouble, Atom, |
252 |
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DirectionalAtom and RigidBody |
253 |
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|
254 |
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2004-10-28 17:26 tim |
255 |
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|
256 |
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* ChangeLog, src/applications/simpleBuilder/BaseLattice.hpp, |
257 |
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src/applications/simpleBuilder/MoLocator.cpp, |
258 |
+ |
src/applications/simpleBuilder/Vector3d.hpp, |
259 |
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src/utils/GenericFactory.hpp, src/utils/next_combination.hpp: |
260 |
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remove old Vector3d.hpp from application/simpleBuilder |
261 |
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|
262 |
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2004-10-28 16:42 tim |
263 |
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|
264 |
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* src/utils/next_combination.hpp: Minor change in next_combination |
265 |
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|
266 |
|
2004-10-28 16:28 tim |
267 |
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|
268 |
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* src/utils/next_combination.hpp, |