1 |
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2004-10-28 14:06 tim |
2 |
+ |
|
3 |
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* ChangeLog, src/applications/simpleBuilder/MoLocator.hpp, |
4 |
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src/applications/simpleBuilder/simpleBuilder.cpp, |
5 |
+ |
src/utils/next_combination.hpp, test/utils/Makefile, |
6 |
+ |
test/utils/NextCombinationTestCase.cpp, |
7 |
+ |
test/utils/ReplaceWildCardTestCase.cpp, |
8 |
+ |
test/utils/next_combination.hpp: STL next_permutation like |
9 |
+ |
next_combination is working |
10 |
+ |
|
11 |
+ |
2004-10-28 12:22 chrisfen |
12 |
+ |
|
13 |
+ |
* src/UseTheForce/WATER.cpp: fix of setDipoles |
14 |
+ |
|
15 |
+ |
2004-10-28 12:20 gezelter |
16 |
+ |
|
17 |
+ |
* src/UseTheForce/Shapes_FF.cpp: forgot to advance lines in the |
18 |
+ |
shapeFile |
19 |
+ |
|
20 |
+ |
2004-10-28 12:20 gezelter |
21 |
+ |
|
22 |
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* samples/shape/linear.md: forgot the orientation line |
23 |
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|
24 |
+ |
2004-10-28 11:56 gezelter |
25 |
+ |
|
26 |
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* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
27 |
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UseTheForce/ForceFields.hpp, UseTheForce/LJFF.cpp, |
28 |
+ |
UseTheForce/WATER.cpp, types/AtomType.cpp: fixed duplicate |
29 |
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declaration foo |
30 |
+ |
|
31 |
+ |
2004-10-28 11:55 gezelter |
32 |
+ |
|
33 |
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* samples/lipid/5x5.md: uncommented .in line |
34 |
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|
35 |
+ |
2004-10-28 10:42 tim |
36 |
+ |
|
37 |
+ |
* test/utils/: Makefile, NextCombinationTestCase.cpp, |
38 |
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NextCombinationTestCase.hpp, next_combination.hpp: next_combination |
39 |
+ |
in progress |
40 |
+ |
|
41 |
+ |
2004-10-28 10:15 tim |
42 |
+ |
|
43 |
+ |
* test/utils/: NextCombinationTestCase.cpp, |
44 |
+ |
NextCombinationTestCase.hpp: adding next_combination test case |
45 |
+ |
|
46 |
+ |
2004-10-28 10:02 tim |
47 |
+ |
|
48 |
+ |
* test/utils/next_combination.hpp: STL Compatible combination |
49 |
+ |
sequence generator |
50 |
+ |
|
51 |
+ |
2004-10-28 01:23 tim |
52 |
+ |
|
53 |
+ |
* test/utils/: GenerateCombination.hpp, |
54 |
+ |
ReplaceWildCardTestCase.cpp: bug fixed in GenerateCombination.hpp |
55 |
+ |
|
56 |
+ |
2004-10-28 01:16 tim |
57 |
+ |
|
58 |
+ |
* test/utils/GenerateCombination.hpp: a STL next_permutaion like |
59 |
+ |
next_combination function. |
60 |
+ |
|
61 |
+ |
2004-10-27 22:27 tim |
62 |
+ |
|
63 |
+ |
* test/utils/ReplaceWildCard.hpp: no message |
64 |
+ |
|
65 |
+ |
2004-10-27 22:14 tim |
66 |
+ |
|
67 |
+ |
* test/utils/: ReplaceWildCard.hpp, ReplaceWildCardTestCase.cpp: |
68 |
+ |
ReplaceWildCard(recursive version) is working, need refactoring. An |
69 |
+ |
iterative version is on the way |
70 |
+ |
|
71 |
+ |
2004-10-27 21:28 tim |
72 |
+ |
|
73 |
+ |
* test/utils/: Makefile, ReplaceWildCard.hpp, |
74 |
+ |
ReplaceWildCardTestCase.cpp: ReplaceWildCard in progress |
75 |
+ |
|
76 |
+ |
2004-10-27 21:08 tim |
77 |
+ |
|
78 |
+ |
* test/utils/: ReplaceWildCardTestCase.cpp, |
79 |
+ |
ReplaceWildCardTestCase.hpp: Adding Test Case for ReplaceWildCard |
80 |
+ |
|
81 |
+ |
2004-10-27 18:17 tim |
82 |
+ |
|
83 |
+ |
* test/utils/ReplaceWildCard.hpp: adding ReplaceWildCard.hpp, need |
84 |
+ |
test |
85 |
+ |
|
86 |
+ |
2004-10-27 01:25 tim |
87 |
+ |
|
88 |
+ |
* src/utils/TupleMatcher.hpp: Adding Generic TupleMatcher, wild |
89 |
+ |
char matching is on the way |
90 |
+ |
|
91 |
+ |
2004-10-27 01:07 tim |
92 |
+ |
|
93 |
+ |
* src/utils/Tuple.hpp: Adding Generic Tuple3 and Tuple4 |
94 |
+ |
|
95 |
+ |
2004-10-26 22:00 gezelter |
96 |
+ |
|
97 |
+ |
* src/UseTheForce/: EAM_FF.cpp, ForceFields.hpp: bug fix |
98 |
+ |
|
99 |
+ |
2004-10-26 21:20 gezelter |
100 |
+ |
|
101 |
+ |
* src/UseTheForce/ForceFields.hpp: subclass foo |
102 |
+ |
|
103 |
+ |
2004-10-26 21:16 gezelter |
104 |
+ |
|
105 |
+ |
* src/UseTheForce/: EAM_FF.cpp, LJFF.cpp, WATER.cpp: more char* -> |
106 |
+ |
string conversion |
107 |
+ |
|
108 |
+ |
2004-10-26 19:01 gezelter |
109 |
+ |
|
110 |
+ |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
111 |
+ |
UseTheForce/ForceFields.hpp, brains/SimSetup.cpp, |
112 |
+ |
brains/SimSetup.hpp: char* -> string |
113 |
+ |
|
114 |
+ |
2004-10-26 17:25 gezelter |
115 |
+ |
|
116 |
+ |
* src/types/: AtomType.cpp, AtomType.hpp, DirectionalAtomType.hpp, |
117 |
+ |
Makefile, ShapeAtomType.cpp, ShapeAtomType.hpp, ShapeType.cpp, |
118 |
+ |
ShapeType.hpp: Making ShapeType into a ShapeAtomType, fixing some |
119 |
+ |
isXXX |
120 |
+ |
|
121 |
+ |
2004-10-26 17:25 gezelter |
122 |
+ |
|
123 |
+ |
* src/math/: RealSphericalHarmonic.cpp, RealSphericalHarmonic.hpp: |
124 |
+ |
define name collision |
125 |
+ |
|
126 |
+ |
2004-10-26 17:24 gezelter |
127 |
+ |
|
128 |
+ |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
129 |
+ |
UseTheForce/ForceFields.hpp, UseTheForce/LJFF.cpp, |
130 |
+ |
UseTheForce/Makefile, UseTheForce/Shapes_FF.cpp, |
131 |
+ |
UseTheForce/WATER.cpp, UseTheForce/doForces.F90, |
132 |
+ |
UseTheForce/DarkSide/shapes_interface.h, brains/SimSetup.cpp: |
133 |
+ |
forcefield refactoring for shapes |
134 |
+ |
|
135 |
+ |
2004-10-26 17:24 gezelter |
136 |
+ |
|
137 |
+ |
* samples/shape/: 5CB.shape, 8CB.shape, C60.shape, C70.shape, |
138 |
+ |
Shapes.frc, cholesterol.shape, ethylBenzene.shape, linear.in, |
139 |
+ |
linear.md, linear.shape, toluene.shape: adding sample shape |
140 |
+ |
directory |
141 |
+ |
|
142 |
+ |
2004-10-26 17:19 tim |
143 |
+ |
|
144 |
+ |
* ChangeLog, src/brains/DataStorage.cpp, |
145 |
+ |
src/brains/DataStorage.hpp, src/brains/Snapshot.hpp, |
146 |
+ |
test/brains/DataStorageTestCase.cpp, |
147 |
+ |
test/brains/DataStorageTestCase.hpp, test/brains/Makefile: |
148 |
+ |
DataStorage passes unit test |
149 |
+ |
|
150 |
+ |
2004-10-26 13:03 chrisfen |
151 |
+ |
|
152 |
+ |
* src/UseTheForce/DarkSide/: shapes.F90, shapes_interface.h: |
153 |
+ |
Changes to help advance shapes |
154 |
+ |
|
155 |
+ |
2004-10-26 13:02 chrisfen |
156 |
+ |
|
157 |
+ |
* src/UseTheForce/: ForceFields.hpp, Shapes_FF.cpp: Changes to |
158 |
+ |
Shapes force field reader |
159 |
+ |
|
160 |
+ |
2004-10-26 12:28 tim |
161 |
+ |
|
162 |
+ |
* src/brains/Snapshot.hpp, test/brains/RigidBody.hpp: Snaphot and |
163 |
+ |
SnapshotTestCase in progress |
164 |
+ |
|
165 |
+ |
2004-10-25 17:46 tim |
166 |
+ |
|
167 |
+ |
* ChangeLog, src/math/RectMatrix.hpp, src/math/SquareMatrix.hpp, |
168 |
+ |
src/math/SquareMatrix3.hpp, src/math/Vector.hpp, |
169 |
+ |
src/math/Vector3.hpp, test/brains/StuntDouble.hpp, |
170 |
+ |
test/math/RectMatrixTestCase.cpp, test/math/Vector3TestCase.cpp, |
171 |
+ |
test/math/VectorTestCase.cpp: add getArray function to RectMatrix |
172 |
+ |
and Vector classes |
173 |
+ |
|
174 |
+ |
2004-10-25 12:03 tim |
175 |
+ |
|
176 |
+ |
* ChangeLog, src/utils/GenericFactory.hpp, |
177 |
+ |
test/utils/GenericFactoryTestCase.cpp, |
178 |
+ |
test/utils/GenericFactoryTestCase.hpp, test/utils/Makefile: adding |
179 |
+ |
GenericFactory Test Case. GenericFactory now can bed used to creat |
180 |
+ |
ForcefieldFactory and IntegratorFactory etc. |
181 |
+ |
|
182 |
+ |
2004-10-24 23:08 tim |
183 |
+ |
|
184 |
+ |
* src/: brains/SimModel.hpp, brains/SimSnapshotManager.cpp, |
185 |
+ |
brains/SimSnapshotManager.hpp, brains/Snapshot.hpp, |
186 |
+ |
brains/SnapshotManager.hpp, utils/GenericFactory.hpp: more classes |
187 |
+ |
get reconstructed |
188 |
+ |
|
189 |
+ |
2004-10-24 02:55 tim |
190 |
+ |
|
191 |
+ |
* src/utils/GenericFactory.hpp: GenericFactory pass unit test |
192 |
+ |
|
193 |
+ |
2004-10-23 18:09 tim |
194 |
+ |
|
195 |
+ |
* test/brains/: Atom.hpp, DirectionalAtom.hpp, RigidBody.hpp, |
196 |
+ |
StuntDouble.cpp, StuntDouble.hpp, Atom.cpp, DirectioanlAtom.cpp, |
197 |
+ |
RigidBody.cpp: Refactoring in progress |
198 |
+ |
|
199 |
+ |
2004-10-22 18:09 tim |
200 |
+ |
|
201 |
+ |
* ChangeLog, src/brains/Snapshot.hpp, |
202 |
+ |
src/brains/SnapshotManager.hpp, src/math/SquareMatrix.hpp, |
203 |
+ |
test/brains/SnapshotTestCase.cpp, test/brains/SnapshotTestCase.hpp, |
204 |
+ |
test/brains/StuntDouble.hpp: more work in Snapshot |
205 |
+ |
|
206 |
+ |
2004-10-22 17:59 chrisfen |
207 |
+ |
|
208 |
+ |
* src/: UseTheForce/LJFF.cpp, |
209 |
+ |
UseTheForce/DarkSide/atype_interface.h, types/AtomType.cpp: Dear |
210 |
+ |
god! It runs and conserves energy! |
211 |
+ |
|
212 |
+ |
2004-10-22 17:54 chrisfen |
213 |
+ |
|
214 |
+ |
* src/types/: AtomType.cpp, AtomType.hpp: strDUP not strCOPY |
215 |
+ |
|
216 |
+ |
2004-10-22 17:53 chrisfen |
217 |
+ |
|
218 |
+ |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
219 |
+ |
UseTheForce/LJFF.cpp, UseTheForce/Shapes_FF.cpp, |
220 |
+ |
UseTheForce/WATER.cpp, UseTheForce/doForces.F90, |
221 |
+ |
brains/SimInfo.cpp, brains/SimInfo.hpp: fixey fixey the breakey |
222 |
+ |
breakey |
223 |
+ |
|
224 |
+ |
2004-10-22 17:53 chrisfen |
225 |
+ |
|
226 |
+ |
* make/Makefile.in: compiler flags |
227 |
+ |
|
228 |
+ |
2004-10-22 16:20 gezelter |
229 |
+ |
|
230 |
+ |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
231 |
+ |
UseTheForce/LJFF.cpp, UseTheForce/doForces.F90, |
232 |
+ |
brains/fSimulation.h, types/AtomType.hpp, |
233 |
+ |
types/DirectionalAtomType.hpp: fixey fixey |
234 |
+ |
|
235 |
+ |
2004-10-22 15:22 gezelter |
236 |
+ |
|
237 |
+ |
* src/UseTheForce/DarkSide/: LJ.F90, atype.F90, atype_interface.h, |
238 |
+ |
charge.F90, charge_interface.h, dipole.F90, dipole_interface.h, |
239 |
+ |
lj_interface.h, shapes.F90, simulation.F90: Added un-busticated |
240 |
+ |
fortran files and c/Fortran interfaces |
241 |
+ |
|
242 |
+ |
2004-10-22 15:21 gezelter |
243 |
+ |
|
244 |
+ |
* src/types/: AtomType.cpp, AtomType.hpp, AtomTypeProperties.h, |
245 |
+ |
DirectionalAtomType.hpp, Makefile: More on AtomType and |
246 |
+ |
DirectionalAtomType |
247 |
+ |
|
248 |
+ |
2004-10-22 09:47 gezelter |
249 |
+ |
|
250 |
+ |
* src/types/AtomType.hpp: Adding AtomType |
251 |
+ |
|
252 |
+ |
2004-10-21 16:31 tim |
253 |
+ |
|
254 |
+ |
* ChangeLog, src/brains/Snapshot.hpp, |
255 |
+ |
src/brains/SnapshotManager.hpp, src/math/RectMatrix.hpp, |
256 |
+ |
src/math/SquareMatrix.hpp, src/math/SquareMatrix3.hpp, |
257 |
+ |
src/math/Vector.hpp, src/math/Vector3.hpp, |
258 |
+ |
test/math/RectMatrixTestCase.cpp, test/math/VectorTestCase.cpp: |
259 |
+ |
Snapshot and SnapshotManager in progress |
260 |
+ |
|
261 |
+ |
2004-10-21 16:30 tim |
262 |
+ |
|
263 |
+ |
* test/brains/: BrainsTest.cpp, Makefile, |
264 |
+ |
SnapshotManagerTestCase.cpp, SnapshotManagerTestCase.hpp, |
265 |
+ |
SnapshotTestCase.cpp, SnapshotTestCase.hpp: adding test case for |
266 |
+ |
Snapshot and snapshotManager. |
267 |
+ |
|
268 |
+ |
2004-10-21 15:15 gezelter |
269 |
+ |
|
270 |
+ |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
271 |
+ |
UseTheForce/ForceFields.cpp, UseTheForce/ForceFields.hpp, |
272 |
+ |
UseTheForce/LJFF.cpp, UseTheForce/Shapes_FF.cpp, |
273 |
+ |
UseTheForce/WATER.cpp, UseTheForce/doForces.F90, |
274 |
+ |
UseTheForce/doForces_interface.h, UseTheForce/fForceField.h, |
275 |
+ |
UseTheForce/DarkSide/LJ.F90, UseTheForce/DarkSide/lj_interface.h, |
276 |
+ |
brains/SimSetup.cpp, types/AtomTypeProperties.h: Breaky Breaky. |
277 |
+ |
Fixey Fixey. |
278 |
+ |
|
279 |
+ |
2004-10-21 11:32 tim |
280 |
+ |
|
281 |
+ |
* src/utils/GenericData.cpp, src/utils/Makefile, |
282 |
+ |
test/utils/Makefile, test/utils/UtilTest: remove some junk files |
283 |
+ |
|
284 |
+ |
2004-10-21 11:24 tim |
285 |
+ |
|
286 |
+ |
* test/utils/GenericData.hpp: remove backup of GenericData.hpp |
287 |
+ |
|
288 |
+ |
2004-10-21 11:22 tim |
289 |
+ |
|
290 |
+ |
* ChangeLog, src/brains/SimSetup.cpp, |
291 |
+ |
src/constraints/ZConstraint.cpp, src/constraints/ZconsData.hpp, |
292 |
+ |
src/integrators/NPT.cpp, src/integrators/NPTf.cpp, |
293 |
+ |
src/integrators/NPTi.cpp, src/integrators/NPTxyz.cpp, |
294 |
+ |
src/integrators/NVT.cpp, src/io/DumpReader.cpp, |
295 |
+ |
src/io/InitializeFromFile.cpp, src/io/ZConsReader.cpp, |
296 |
+ |
src/io/ZConsWriter.hpp, src/primitives/StuntDouble.hpp, |
297 |
+ |
src/utils/GenericData.cpp, src/utils/GenericData.hpp, |
298 |
+ |
src/visitors/AtomData.hpp, src/visitors/AtomVisitor.cpp, |
299 |
+ |
src/visitors/AtomVisitor.hpp, src/visitors/CompositeVisitor.cpp, |
300 |
+ |
src/visitors/CompositeVisitor.hpp, src/visitors/OtherVisitor.cpp, |
301 |
+ |
src/visitors/OtherVisitor.hpp, src/visitors/RigidBodyVisitor.cpp, |
302 |
+ |
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
303 |
+ |
src/visitors/ZconsVisitor.hpp: replace old GebericData with new |
304 |
+ |
GenericData |
305 |
+ |
|
306 |
+ |
2004-10-21 10:25 chuckv |
307 |
+ |
|
308 |
+ |
* src/UseTheForce/DarkSide/: LJ.F90, eam.F90: Added newLJtype to lj |
309 |
+ |
module. |
310 |
+ |
|
311 |
+ |
2004-10-21 10:24 chuckv |
312 |
+ |
|
313 |
+ |
* src/UseTheForce/DarkSide/lj_interface.h: Added interface for |
314 |
+ |
fortran lj module. |
315 |
+ |
|
316 |
+ |
2004-10-20 17:54 tim |
317 |
+ |
|
318 |
+ |
* ChangeLog, src/utils/PropertyMap.cpp, src/utils/PropertyMap.hpp, |
319 |
+ |
test/utils/GenericDataTestCase.cpp, test/utils/Makefile, |
320 |
+ |
test/utils/PropertyMapTestCase.cpp, |
321 |
+ |
test/utils/PropertyMapTestCase.hpp, test/utils/UtilTest: |
322 |
+ |
GenericData and PropertyMap pass unit test. |
323 |
+ |
|
324 |
|
2004-10-20 16:52 gezelter |
325 |
|
|
326 |
|
* src/UseTheForce/: DUFF.cpp, WATER.cpp, DarkSide/sticky.F90, |