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2005-05-16 23:20 chuckv |
2 |
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|
3 |
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* src/types/: DirectionalAtomType.cpp, DirectionalAtomType.hpp: |
4 |
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Fixed merge issues between Kyle and Chris so OOPSE will actually |
5 |
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build. |
6 |
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|
7 |
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2005-05-16 22:46 kdaily |
8 |
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|
9 |
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* src/io/: GayBerneAtomTypesSectionParser.cpp, |
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GayBerneAtomTypesSectionParser.hpp, Makefile: help |
11 |
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|
12 |
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2005-05-16 21:08 kdaily |
13 |
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|
14 |
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* forceFields/DUFF2.frc, src/UseTheForce/doForces.F90, |
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src/UseTheForce/DarkSide/gb.F90, src/io/Makefile, |
16 |
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src/types/DirectionalAtomType.cpp, |
17 |
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src/types/DirectionalAtomType.hpp: added gb |
18 |
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|
19 |
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2005-05-13 15:36 chrisfen |
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|
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* forceFields/DUFF2.frc: Better tap |
22 |
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|
23 |
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2005-05-12 14:43 chrisfen |
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|
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* forceFields/DUFF2.frc, samples/water/dimer/ssd.in, |
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samples/water/dimer/ssd.md, src/UseTheForce/DarkSide/sticky.F90, |
27 |
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src/applications/dump2Xyz/Dump2XYZ.cpp, |
28 |
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src/visitors/AtomVisitor.hpp: Couple of changes for TAP water. |
29 |
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Need to parametrize. |
30 |
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|
31 |
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2005-05-11 18:15 chuckv |
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|
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* src/: io/ShapeAtomTypesSectionParser.cpp, |
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math/RealSphericalHarmonic.cpp, utils/CaseConversion.hpp: Fixed |
35 |
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build issues under ifc7. |
36 |
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|
37 |
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2005-05-09 17:07 chuckv |
38 |
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|
39 |
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* src/applications/nanoRodBuilder/Geometry.hpp: More geometry |
40 |
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builder changes. |
41 |
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|
42 |
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2005-05-05 10:06 chrisfen |
43 |
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|
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* forceFields/DUFF2.frc, samples/water/ssde/water.md: Changed SHED |
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to TAP |
46 |
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|
47 |
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2005-05-05 09:47 chrisfen |
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|
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* forceFields/DUFF2.frc, samples/water/ssde/ssde.md, |
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samples/water/ssde/water.md, src/UseTheForce/DUFF.cpp, |
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src/UseTheForce/doForces.F90, src/UseTheForce/DarkSide/Makefile, |
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src/UseTheForce/DarkSide/atype.F90, |
53 |
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src/UseTheForce/DarkSide/atype_interface.F90, |
54 |
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src/UseTheForce/DarkSide/simulation.F90, |
55 |
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src/UseTheForce/DarkSide/sticky.F90, src/brains/SimInfo.cpp, |
56 |
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src/brains/fSimulation.h, src/io/Makefile, |
57 |
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src/io/StickyAtomTypesSectionParser.cpp, |
58 |
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src/io/StickyPowerAtomTypesSectionParser.cpp, |
59 |
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src/io/StickyPowerAtomTypesSectionParser.hpp, |
60 |
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src/types/AtomType.cpp, src/types/AtomType.hpp, |
61 |
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src/types/AtomTypeProperties.h, src/types/DirectionalAtomType.cpp, |
62 |
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src/types/DirectionalAtomType.hpp: OOPSE setup for TAP water. It's |
63 |
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not parametrized, but OOPSE will now let me run it... |
64 |
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|
65 |
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2005-05-03 17:55 chuckv |
66 |
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|
67 |
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* src/applications/nanoRodBuilder/: Geometry.cpp, Geometry.hpp, |
68 |
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GeometryCreator.hpp, GeometryFactory.cpp, GeometryFactory.hpp: |
69 |
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Adding support for generic geometry to nanorodbuilder. |
70 |
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|
71 |
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2005-05-03 12:55 chuckv |
72 |
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|
73 |
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* src/applications/nanoRodBuilder/: GeometryBuilder.cpp, |
74 |
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nanorodBuilder.cpp, nanorodBuilder.ggo, nanorodBuilderCmd.c, |
75 |
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nanorodBuilderCmd.h: More changes to nanoRodBuilder.... |
76 |
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|
77 |
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2005-04-29 14:16 gezelter |
78 |
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|
79 |
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* make/Makefile.in: [no log message] |
80 |
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|
81 |
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2005-04-29 11:26 chrisfen |
82 |
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|
83 |
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* forceFields/DUFF2.frc, samples/water/spce/water.md, |
84 |
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samples/water/ssd/water.md, samples/water/ssd-ion/ssdCl.md, |
85 |
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samples/water/ssd-ion/water.md, samples/water/ssde/water.md, |
86 |
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samples/water/ssdrf/water.md, samples/water/tip3p_ice/water.md, |
87 |
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samples/water/tip4p/water.md: Added TIP4P-Ew |
88 |
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|
89 |
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2005-04-27 19:24 chuckv |
90 |
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|
91 |
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* src/applications/nanoRodBuilder/: GeometryBuilder.cpp, |
92 |
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GeometryBuilder.hpp, nanorodBuilder.cpp, nanorodBuilder.ggo, |
93 |
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nanorodBuilderCmd.c, nanorodBuilderCmd.h: Fixed issues with |
94 |
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nanoRodBuilder.... |
95 |
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|
96 |
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2005-04-27 15:13 chrisfen |
97 |
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|
98 |
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* samples/shape/Shapes.frc, samples/shape/linear.shape, |
99 |
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src/UseTheForce/DarkSide/atype.F90, |
100 |
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src/UseTheForce/DarkSide/shapes.F90, |
101 |
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src/UseTheForce/DarkSide/shapes_interface.F90, |
102 |
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src/types/AtomType.cpp, src/types/ShapeAtomType.cpp: Got rid of |
103 |
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write statements and am closer to a working shapes |
104 |
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|
105 |
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2005-04-22 16:57 chuckv |
106 |
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|
107 |
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* src/utils/Predicate.hpp: Fixed gcc4 bug... |
108 |
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|
109 |
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2005-04-22 16:52 tim |
110 |
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|
111 |
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* src/utils/: CaseConversion.hpp, Predicate.hpp, Trim.cpp, |
112 |
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Trim.hpp: adding CharClassificationFunctor to fix the locale |
113 |
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problem of c++ |
114 |
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|
115 |
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2005-04-21 09:12 chrisfen |
116 |
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|
117 |
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* samples/shape/Shapes.frc, samples/shape/linear.in, |
118 |
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samples/shape/linear.md, src/UseTheForce/ForceField.hpp, |
119 |
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src/UseTheForce/ForceFieldFactory.hpp, src/UseTheForce/Makefile, |
120 |
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src/UseTheForce/SHAPES_FF.cpp, src/UseTheForce/SHAPES_FF.hpp, |
121 |
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src/UseTheForce/doForces.F90, src/UseTheForce/DarkSide/atype.F90, |
122 |
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src/UseTheForce/DarkSide/shapes.F90, |
123 |
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src/UseTheForce/DarkSide/shapes_interface.F90, |
124 |
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src/UseTheForce/DarkSide/shapes_interface.h, |
125 |
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src/brains/Register.cpp, src/brains/SimCreator.cpp, |
126 |
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src/io/Makefile, src/io/SectionParser.cpp, |
127 |
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src/io/SectionParser.hpp, src/io/SectionParserManager.cpp, |
128 |
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src/io/ShapeAtomTypesSectionParser.cpp, |
129 |
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src/io/ShapeAtomTypesSectionParser.hpp, src/math/Makefile, |
130 |
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src/types/AtomType.cpp, src/types/ShapeAtomType.cpp, |
131 |
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src/types/ShapeAtomType.hpp: Shapes is limping along with a array |
132 |
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bounds overwrite (I think...). At least the parser loads the |
133 |
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forcefield fine... |
134 |
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|
135 |
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2005-04-18 10:44 chrisfen |
136 |
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|
137 |
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* src/UseTheForce/Shapes_FF.cpp: axed because file causes havoc on |
138 |
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Mac (capitalization confusion of filenames) |
139 |
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|
140 |
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2005-04-17 22:50 chrisfen |
141 |
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|
142 |
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* src/: UseTheForce/SHAPES_FF.cpp, UseTheForce/SHAPES_FF.hpp, |
143 |
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UseTheForce/Shapes_FF.cpp, |
144 |
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io/DirectionalAtomTypesSectionParser.cpp, |
145 |
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io/ShapeAtomTypesSectionParser.cpp, |
146 |
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io/ShapeAtomTypesSectionParser.hpp: Working on the shapes parser... |
147 |
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|
148 |
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2005-04-15 17:43 gezelter |
149 |
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|
150 |
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* README: gmake in case people forget |
151 |
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|
152 |
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2005-04-15 17:40 gezelter |
153 |
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|
154 |
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* src/applications/oopse/oopse.cpp: fixed the spacing on the |
155 |
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banner. Vanity. |
156 |
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|
157 |
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2005-04-15 17:22 gezelter |
158 |
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|
159 |
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* src/: config.h.in, applications/oopse/oopse.cpp: Version string |
160 |
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in banner (and version numbers in config.h) |
161 |
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|
162 |
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2005-04-15 17:22 gezelter |
163 |
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|
164 |
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* ChangeLog, LICENSE, README: Documentation changes |
165 |
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|
166 |
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2005-04-15 17:03 gezelter |
167 |
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|
168 |
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* src/: UseTheForce/DUFF.cpp, UseTheForce/DUFF.hpp, |