1 |
+ |
2004-11-02 11:59 tim |
2 |
+ |
|
3 |
+ |
* src/brains/SimModel.cpp: file SimModel.cpp was initially added on |
4 |
+ |
branch new_design. |
5 |
+ |
|
6 |
+ |
2004-11-02 11:59 tim |
7 |
+ |
|
8 |
+ |
* src/brains/: SimModel.cpp, SimModel.hpp, SimSnapshotManager.cpp, |
9 |
+ |
SimSnapshotManager.hpp: SimModel in progress |
10 |
+ |
|
11 |
+ |
2004-11-02 10:28 chrisfen |
12 |
+ |
|
13 |
+ |
* src/: UseTheForce/DarkSide/shapes.F90, |
14 |
+ |
primitives/StuntDouble.cpp, primitives/StuntDouble.hpp: Shapes |
15 |
+ |
looks like it's working |
16 |
+ |
|
17 |
+ |
2004-11-02 10:27 tim |
18 |
+ |
|
19 |
+ |
* src/utils/MemoryUtils.hpp: adding MemoryUtils which provide some |
20 |
+ |
functions for dealing with memory issue |
21 |
+ |
|
22 |
+ |
2004-11-02 10:27 tim |
23 |
+ |
|
24 |
+ |
* src/utils/MemoryUtils.hpp: file MemoryUtils.hpp was initially |
25 |
+ |
added on branch new_design. |
26 |
+ |
|
27 |
+ |
2004-11-02 10:23 tim |
28 |
+ |
|
29 |
+ |
* src/: brains/SimModel.hpp, brains/Snapshot.hpp, |
30 |
+ |
brains/SnapshotManager.hpp, primitives/Molecule.hpp: adding |
31 |
+ |
SimModel(something similar as SimInfo) |
32 |
+ |
|
33 |
+ |
2004-11-01 17:52 tim |
34 |
+ |
|
35 |
+ |
* src/: applications/simpleBuilder/MoLocator.hpp, |
36 |
+ |
applications/simpleBuilder/simpleBuilder.cpp, |
37 |
+ |
brains/DataStorage.hpp, brains/ForceFields.cpp, |
38 |
+ |
brains/Snapshot.hpp, brains/SnapshotManager.hpp, brains/Thermo.cpp, |
39 |
+ |
constraints/ZConstraint.cpp, integrators/Integrator.cpp, |
40 |
+ |
integrators/NPT.cpp, integrators/NVT.cpp, io/DumpWriter.cpp, |
41 |
+ |
math/SquareMatrix3.hpp, math/Vector3.hpp, |
42 |
+ |
minimizers/OOPSEMinimizer.cpp, primitives/Bend.hpp, |
43 |
+ |
primitives/Bond.hpp, primitives/CutoffGroup.hpp, |
44 |
+ |
primitives/Molecule.cpp, primitives/Molecule.hpp, |
45 |
+ |
primitives/RigidBody.hpp, primitives/Torsion.hpp, |
46 |
+ |
restraints/Restraints.cpp, types/TorsionType.hpp, |
47 |
+ |
utils/PropertyMap.hpp, utils/StringTokenizer.hpp, |
48 |
+ |
visitors/AtomVisitor.cpp, visitors/BaseVisitor.hpp, |
49 |
+ |
visitors/RigidBodyVisitor.cpp: Molecule, Atom, DirectionalAtom, |
50 |
+ |
RigidBody and StuntDouble classes get compiled |
51 |
+ |
|
52 |
+ |
2004-11-01 16:40 tim |
53 |
+ |
|
54 |
+ |
* src/primitives/Torsion.hpp: file Torsion.hpp was initially added |
55 |
+ |
on branch new_design. |
56 |
+ |
|
57 |
+ |
2004-11-01 16:40 tim |
58 |
+ |
|
59 |
+ |
* src/primitives/Bend.hpp: file Bend.hpp was initially added on |
60 |
+ |
branch new_design. |
61 |
+ |
|
62 |
+ |
2004-11-01 16:40 tim |
63 |
+ |
|
64 |
+ |
* src/primitives/Bond.hpp: file Bond.hpp was initially added on |
65 |
+ |
branch new_design. |
66 |
+ |
|
67 |
+ |
2004-11-01 16:40 tim |
68 |
+ |
|
69 |
+ |
* src/primitives/: Bend.hpp, Bond.hpp, Torsion.hpp: add initial |
70 |
+ |
version of Bond, Bend and Torsion. |
71 |
+ |
|
72 |
+ |
2004-11-01 16:37 tim |
73 |
+ |
|
74 |
+ |
* src/types/BendType.hpp: file BendType.hpp was initially added on |
75 |
+ |
branch new_design. |
76 |
+ |
|
77 |
+ |
2004-11-01 16:37 tim |
78 |
+ |
|
79 |
+ |
* src/types/: BendType.hpp, BondType.hpp, TorsionType.hpp: adding |
80 |
+ |
BondType, BendType, TorsionType |
81 |
+ |
|
82 |
+ |
2004-11-01 16:37 tim |
83 |
+ |
|
84 |
+ |
* src/types/TorsionType.hpp: file TorsionType.hpp was initially |
85 |
+ |
added on branch new_design. |
86 |
+ |
|
87 |
+ |
2004-11-01 16:37 tim |
88 |
+ |
|
89 |
+ |
* src/types/BondType.hpp: file BondType.hpp was initially added on |
90 |
+ |
branch new_design. |
91 |
+ |
|
92 |
+ |
2004-11-01 15:15 tim |
93 |
+ |
|
94 |
+ |
* src/primitives/: Atom.cpp, Atom.hpp, Bend.cpp, Bond.cpp, |
95 |
+ |
CutoffGroup.hpp, DirectionalAtom.cpp, DirectionalAtom.hpp, |
96 |
+ |
GhostBend.cpp, Makefile, Molecule.cpp, Molecule.hpp, RigidBody.cpp, |
97 |
+ |
RigidBody.hpp, StuntDouble.cpp, StuntDouble.hpp, Torsion.cpp: |
98 |
+ |
break, break and break..... |
99 |
+ |
|
100 |
+ |
2004-11-01 14:57 tim |
101 |
+ |
|
102 |
+ |
* test/brains/: Atom.cpp, DirectioanlAtom.cpp, DirectionalAtom.cpp, |
103 |
+ |
DirectionalAtom.hpp, RigidBody.cpp, RigidBody.hpp, StuntDouble.cpp, |
104 |
+ |
StuntDouble.hpp: these core classes get compiled |
105 |
+ |
|
106 |
+ |
2004-10-29 17:37 tim |
107 |
+ |
|
108 |
+ |
* test/brains/: Molecule.cpp, Molecule.hpp: more work on Molecule |
109 |
+ |
class |
110 |
+ |
|
111 |
+ |
2004-10-29 17:28 chrisfen |
112 |
+ |
|
113 |
+ |
* src/: UseTheForce/DarkSide/atype.F90, |
114 |
+ |
UseTheForce/DarkSide/shapes.F90, math/RealSphericalHarmonic.cpp, |
115 |
+ |
types/ShapeAtomType.cpp: still debugging |
116 |
+ |
|
117 |
+ |
2004-10-29 17:28 chrisfen |
118 |
+ |
|
119 |
+ |
* src/UseTheForce/: ForceFields.hpp, Shapes_FF.cpp, doForces.F90: |
120 |
+ |
shapes rcut calculator added |
121 |
+ |
|
122 |
+ |
2004-10-29 17:27 chrisfen |
123 |
+ |
|
124 |
+ |
* samples/shape/linear.md: shorter run |
125 |
+ |
|
126 |
+ |
2004-10-29 15:54 tim |
127 |
+ |
|
128 |
+ |
* test/brains/: Molecule.cpp, Molecule.hpp: rewrite Molecule class. |
129 |
+ |
|
130 |
+ |
2004-10-29 11:22 tim |
131 |
+ |
|
132 |
+ |
* test/utils/: GenerateCombination.hpp, ReplaceWildCard.hpp, |
133 |
+ |
ReplaceWildCardTestCase.cpp, ReplaceWildCardTestCase.hpp: Remove |
134 |
+ |
some deprecated files |
135 |
+ |
|
136 |
+ |
2004-10-29 11:20 tim |
137 |
+ |
|
138 |
+ |
* test/brains/: Atom.cpp, Atom.hpp, DirectioanlAtom.cpp, |
139 |
+ |
DirectionalAtom.hpp, RigidBody.cpp, RigidBody.hpp, StuntDouble.hpp: |
140 |
+ |
More painful reconstruction is coming !!! |
141 |
+ |
|
142 |
+ |
2004-10-28 17:34 tim |
143 |
+ |
|
144 |
+ |
* src/brains/DataStorage.hpp, src/utils/next_combination.hpp, |
145 |
+ |
test/brains/DirectioanlAtom.cpp, test/brains/DirectionalAtom.hpp, |
146 |
+ |
test/brains/RigidBody.cpp, test/brains/RigidBody.hpp, |
147 |
+ |
test/brains/StuntDouble.hpp: More work on StuntDouble, Atom, |
148 |
+ |
DirectionalAtom and RigidBody |
149 |
+ |
|
150 |
+ |
2004-10-28 17:26 tim |
151 |
+ |
|
152 |
+ |
* ChangeLog, src/applications/simpleBuilder/BaseLattice.hpp, |
153 |
+ |
src/applications/simpleBuilder/MoLocator.cpp, |
154 |
+ |
src/applications/simpleBuilder/Vector3d.hpp, |
155 |
+ |
src/utils/GenericFactory.hpp, src/utils/next_combination.hpp: |
156 |
+ |
remove old Vector3d.hpp from application/simpleBuilder |
157 |
+ |
|
158 |
+ |
2004-10-28 16:42 tim |
159 |
+ |
|
160 |
+ |
* src/utils/next_combination.hpp: Minor change in next_combination |
161 |
+ |
|
162 |
+ |
2004-10-28 16:28 tim |
163 |
+ |
|
164 |
+ |
* src/utils/next_combination.hpp, |
165 |
+ |
test/utils/NextCombinationTestCase.cpp, |
166 |
+ |
test/utils/ReplaceWildCardTestCase.cpp: Done with combination |
167 |
+ |
|
168 |
+ |
2004-10-28 16:11 tim |
169 |
+ |
|
170 |
+ |
* src/utils/next_combination.hpp: change documentation of |
171 |
+ |
next_combination.hpp |
172 |
+ |
|
173 |
+ |
2004-10-28 15:41 tim |
174 |
+ |
|
175 |
+ |
* ChangeLog, src/utils/next_combination.hpp, |
176 |
+ |
test/utils/NextCombinationTestCase.cpp, |
177 |
+ |
test/utils/NextCombinationTestCase.hpp: ReplaceWildCard is working |
178 |
+ |
|
179 |
+ |
2004-10-28 15:01 tim |
180 |
+ |
|
181 |
+ |
* src/utils/next_combination.hpp: adding replace wildcard function |
182 |
+ |
|
183 |
+ |
2004-10-28 14:33 tim |
184 |
+ |
|
185 |
+ |
* src/utils/next_combination.hpp: Minor change |
186 |
+ |
|
187 |
+ |
2004-10-28 14:06 tim |
188 |
+ |
|
189 |
+ |
* ChangeLog, src/applications/simpleBuilder/MoLocator.hpp, |
190 |
+ |
src/applications/simpleBuilder/simpleBuilder.cpp, |
191 |
+ |
src/utils/next_combination.hpp, test/utils/Makefile, |
192 |
+ |
test/utils/NextCombinationTestCase.cpp, |
193 |
+ |
test/utils/ReplaceWildCardTestCase.cpp, |
194 |
+ |
test/utils/next_combination.hpp: STL next_permutation like |
195 |
+ |
next_combination is working |
196 |
+ |
|
197 |
+ |
2004-10-28 12:22 chrisfen |
198 |
+ |
|
199 |
+ |
* src/UseTheForce/WATER.cpp: fix of setDipoles |
200 |
+ |
|
201 |
+ |
2004-10-28 12:20 gezelter |
202 |
+ |
|
203 |
+ |
* src/UseTheForce/Shapes_FF.cpp: forgot to advance lines in the |
204 |
+ |
shapeFile |
205 |
+ |
|
206 |
+ |
2004-10-28 12:20 gezelter |
207 |
+ |
|
208 |
+ |
* samples/shape/linear.md: forgot the orientation line |
209 |
+ |
|
210 |
+ |
2004-10-28 11:56 gezelter |
211 |
+ |
|
212 |
+ |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
213 |
+ |
UseTheForce/ForceFields.hpp, UseTheForce/LJFF.cpp, |
214 |
+ |
UseTheForce/WATER.cpp, types/AtomType.cpp: fixed duplicate |
215 |
+ |
declaration foo |
216 |
+ |
|
217 |
+ |
2004-10-28 11:55 gezelter |
218 |
+ |
|
219 |
+ |
* samples/lipid/5x5.md: uncommented .in line |
220 |
+ |
|
221 |
+ |
2004-10-28 10:42 tim |
222 |
+ |
|
223 |
+ |
* test/utils/: Makefile, NextCombinationTestCase.cpp, |
224 |
+ |
NextCombinationTestCase.hpp, next_combination.hpp: next_combination |
225 |
+ |
in progress |
226 |
+ |
|
227 |
+ |
2004-10-28 10:15 tim |
228 |
+ |
|
229 |
+ |
* test/utils/: NextCombinationTestCase.cpp, |
230 |
+ |
NextCombinationTestCase.hpp: adding next_combination test case |
231 |
+ |
|
232 |
+ |
2004-10-28 10:02 tim |
233 |
+ |
|
234 |
+ |
* test/utils/next_combination.hpp: STL Compatible combination |
235 |
+ |
sequence generator |
236 |
+ |
|
237 |
+ |
2004-10-28 01:23 tim |
238 |
+ |
|
239 |
+ |
* test/utils/: GenerateCombination.hpp, |
240 |
+ |
ReplaceWildCardTestCase.cpp: bug fixed in GenerateCombination.hpp |
241 |
+ |
|
242 |
+ |
2004-10-28 01:16 tim |
243 |
+ |
|
244 |
+ |
* test/utils/GenerateCombination.hpp: a STL next_permutaion like |
245 |
+ |
next_combination function. |
246 |
+ |
|
247 |
+ |
2004-10-27 22:27 tim |
248 |
+ |
|
249 |
+ |
* test/utils/ReplaceWildCard.hpp: no message |
250 |
+ |
|
251 |
+ |
2004-10-27 22:14 tim |
252 |
+ |
|
253 |
+ |
* test/utils/: ReplaceWildCard.hpp, ReplaceWildCardTestCase.cpp: |
254 |
+ |
ReplaceWildCard(recursive version) is working, need refactoring. An |
255 |
+ |
iterative version is on the way |
256 |
+ |
|
257 |
+ |
2004-10-27 21:28 tim |
258 |
+ |
|
259 |
+ |
* test/utils/: Makefile, ReplaceWildCard.hpp, |
260 |
+ |
ReplaceWildCardTestCase.cpp: ReplaceWildCard in progress |
261 |
+ |
|
262 |
+ |
2004-10-27 21:08 tim |
263 |
+ |
|
264 |
+ |
* test/utils/: ReplaceWildCardTestCase.cpp, |
265 |
+ |
ReplaceWildCardTestCase.hpp: Adding Test Case for ReplaceWildCard |
266 |
+ |
|
267 |
+ |
2004-10-27 18:17 tim |
268 |
+ |
|
269 |
+ |
* test/utils/ReplaceWildCard.hpp: adding ReplaceWildCard.hpp, need |
270 |
+ |
test |
271 |
+ |
|
272 |
+ |
2004-10-27 01:25 tim |
273 |
+ |
|
274 |
+ |
* src/utils/TupleMatcher.hpp: Adding Generic TupleMatcher, wild |
275 |
+ |
char matching is on the way |
276 |
+ |
|
277 |
+ |
2004-10-27 01:07 tim |
278 |
+ |
|
279 |
+ |
* src/utils/Tuple.hpp: Adding Generic Tuple3 and Tuple4 |
280 |
+ |
|
281 |
+ |
2004-10-26 22:00 gezelter |
282 |
+ |
|
283 |
+ |
* src/UseTheForce/: EAM_FF.cpp, ForceFields.hpp: bug fix |
284 |
+ |
|
285 |
+ |
2004-10-26 21:20 gezelter |
286 |
+ |
|
287 |
+ |
* src/UseTheForce/ForceFields.hpp: subclass foo |
288 |
+ |
|
289 |
+ |
2004-10-26 21:16 gezelter |
290 |
+ |
|
291 |
+ |
* src/UseTheForce/: EAM_FF.cpp, LJFF.cpp, WATER.cpp: more char* -> |
292 |
+ |
string conversion |
293 |
+ |
|
294 |
+ |
2004-10-26 19:01 gezelter |
295 |
+ |
|
296 |
+ |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
297 |
+ |
UseTheForce/ForceFields.hpp, brains/SimSetup.cpp, |
298 |
+ |
brains/SimSetup.hpp: char* -> string |
299 |
+ |
|
300 |
+ |
2004-10-26 17:25 gezelter |
301 |
+ |
|
302 |
+ |
* src/types/: AtomType.cpp, AtomType.hpp, DirectionalAtomType.hpp, |
303 |
+ |
Makefile, ShapeAtomType.cpp, ShapeAtomType.hpp, ShapeType.cpp, |
304 |
+ |
ShapeType.hpp: Making ShapeType into a ShapeAtomType, fixing some |
305 |
+ |
isXXX |
306 |
+ |
|
307 |
+ |
2004-10-26 17:25 gezelter |
308 |
+ |
|
309 |
+ |
* src/math/: RealSphericalHarmonic.cpp, RealSphericalHarmonic.hpp: |
310 |
+ |
define name collision |
311 |
+ |
|
312 |
+ |
2004-10-26 17:24 gezelter |
313 |
+ |
|
314 |
+ |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
315 |
+ |
UseTheForce/ForceFields.hpp, UseTheForce/LJFF.cpp, |
316 |
+ |
UseTheForce/Makefile, UseTheForce/Shapes_FF.cpp, |
317 |
+ |
UseTheForce/WATER.cpp, UseTheForce/doForces.F90, |
318 |
+ |
UseTheForce/DarkSide/shapes_interface.h, brains/SimSetup.cpp: |
319 |
+ |
forcefield refactoring for shapes |
320 |
+ |
|
321 |
+ |
2004-10-26 17:24 gezelter |
322 |
+ |
|
323 |
+ |
* samples/shape/: 5CB.shape, 8CB.shape, C60.shape, C70.shape, |
324 |
+ |
Shapes.frc, cholesterol.shape, ethylBenzene.shape, linear.in, |
325 |
+ |
linear.md, linear.shape, toluene.shape: adding sample shape |
326 |
+ |
directory |
327 |
+ |
|
328 |
+ |
2004-10-26 17:19 tim |
329 |
+ |
|
330 |
+ |
* ChangeLog, src/brains/DataStorage.cpp, |
331 |
+ |
src/brains/DataStorage.hpp, src/brains/Snapshot.hpp, |
332 |
+ |
test/brains/DataStorageTestCase.cpp, |
333 |
+ |
test/brains/DataStorageTestCase.hpp, test/brains/Makefile: |
334 |
+ |
DataStorage passes unit test |
335 |
+ |
|
336 |
+ |
2004-10-26 13:03 chrisfen |
337 |
+ |
|
338 |
+ |
* src/UseTheForce/DarkSide/: shapes.F90, shapes_interface.h: |
339 |
+ |
Changes to help advance shapes |
340 |
+ |
|
341 |
+ |
2004-10-26 13:02 chrisfen |
342 |
+ |
|
343 |
+ |
* src/UseTheForce/: ForceFields.hpp, Shapes_FF.cpp: Changes to |
344 |
+ |
Shapes force field reader |
345 |
+ |
|
346 |
+ |
2004-10-26 12:28 tim |
347 |
+ |
|
348 |
+ |
* src/brains/Snapshot.hpp, test/brains/RigidBody.hpp: Snaphot and |
349 |
+ |
SnapshotTestCase in progress |
350 |
+ |
|
351 |
+ |
2004-10-25 17:46 tim |
352 |
+ |
|
353 |
+ |
* ChangeLog, src/math/RectMatrix.hpp, src/math/SquareMatrix.hpp, |
354 |
+ |
src/math/SquareMatrix3.hpp, src/math/Vector.hpp, |
355 |
+ |
src/math/Vector3.hpp, test/brains/StuntDouble.hpp, |
356 |
+ |
test/math/RectMatrixTestCase.cpp, test/math/Vector3TestCase.cpp, |
357 |
+ |
test/math/VectorTestCase.cpp: add getArray function to RectMatrix |
358 |
+ |
and Vector classes |
359 |
+ |
|
360 |
+ |
2004-10-25 12:03 tim |
361 |
+ |
|
362 |
+ |
* ChangeLog, src/utils/GenericFactory.hpp, |
363 |
+ |
test/utils/GenericFactoryTestCase.cpp, |
364 |
+ |
test/utils/GenericFactoryTestCase.hpp, test/utils/Makefile: adding |
365 |
+ |
GenericFactory Test Case. GenericFactory now can bed used to creat |
366 |
+ |
ForcefieldFactory and IntegratorFactory etc. |
367 |
+ |
|
368 |
+ |
2004-10-24 23:08 tim |
369 |
+ |
|
370 |
+ |
* src/: brains/SimModel.hpp, brains/SimSnapshotManager.cpp, |
371 |
+ |
brains/SimSnapshotManager.hpp, brains/Snapshot.hpp, |
372 |
+ |
brains/SnapshotManager.hpp, utils/GenericFactory.hpp: more classes |
373 |
+ |
get reconstructed |
374 |
+ |
|
375 |
+ |
2004-10-24 02:55 tim |
376 |
+ |
|
377 |
+ |
* src/utils/GenericFactory.hpp: GenericFactory pass unit test |
378 |
+ |
|
379 |
+ |
2004-10-23 18:09 tim |
380 |
+ |
|
381 |
+ |
* test/brains/: Atom.hpp, DirectionalAtom.hpp, RigidBody.hpp, |
382 |
+ |
StuntDouble.cpp, StuntDouble.hpp, Atom.cpp, DirectioanlAtom.cpp, |
383 |
+ |
RigidBody.cpp: Refactoring in progress |
384 |
+ |
|
385 |
+ |
2004-10-22 18:09 tim |
386 |
+ |
|
387 |
+ |
* ChangeLog, src/brains/Snapshot.hpp, |
388 |
+ |
src/brains/SnapshotManager.hpp, src/math/SquareMatrix.hpp, |
389 |
+ |
test/brains/SnapshotTestCase.cpp, test/brains/SnapshotTestCase.hpp, |
390 |
+ |
test/brains/StuntDouble.hpp: more work in Snapshot |
391 |
+ |
|
392 |
+ |
2004-10-22 17:59 chrisfen |
393 |
+ |
|
394 |
+ |
* src/: UseTheForce/LJFF.cpp, |
395 |
+ |
UseTheForce/DarkSide/atype_interface.h, types/AtomType.cpp: Dear |
396 |
+ |
god! It runs and conserves energy! |
397 |
+ |
|
398 |
+ |
2004-10-22 17:54 chrisfen |
399 |
+ |
|
400 |
+ |
* src/types/: AtomType.cpp, AtomType.hpp: strDUP not strCOPY |
401 |
+ |
|
402 |
+ |
2004-10-22 17:53 chrisfen |
403 |
+ |
|
404 |
+ |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
405 |
+ |
UseTheForce/LJFF.cpp, UseTheForce/Shapes_FF.cpp, |
406 |
+ |
UseTheForce/WATER.cpp, UseTheForce/doForces.F90, |
407 |
+ |
brains/SimInfo.cpp, brains/SimInfo.hpp: fixey fixey the breakey |
408 |
+ |
breakey |
409 |
+ |
|
410 |
+ |
2004-10-22 17:53 chrisfen |
411 |
+ |
|
412 |
+ |
* make/Makefile.in: compiler flags |
413 |
+ |
|
414 |
+ |
2004-10-22 16:20 gezelter |
415 |
+ |
|
416 |
+ |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
417 |
+ |
UseTheForce/LJFF.cpp, UseTheForce/doForces.F90, |
418 |
+ |
brains/fSimulation.h, types/AtomType.hpp, |
419 |
+ |
types/DirectionalAtomType.hpp: fixey fixey |
420 |
+ |
|
421 |
+ |
2004-10-22 15:22 gezelter |
422 |
+ |
|
423 |
+ |
* src/UseTheForce/DarkSide/: LJ.F90, atype.F90, atype_interface.h, |
424 |
+ |
charge.F90, charge_interface.h, dipole.F90, dipole_interface.h, |
425 |
+ |
lj_interface.h, shapes.F90, simulation.F90: Added un-busticated |
426 |
+ |
fortran files and c/Fortran interfaces |
427 |
+ |
|
428 |
+ |
2004-10-22 15:21 gezelter |
429 |
+ |
|
430 |
+ |
* src/types/: AtomType.cpp, AtomType.hpp, AtomTypeProperties.h, |
431 |
+ |
DirectionalAtomType.hpp, Makefile: More on AtomType and |
432 |
+ |
DirectionalAtomType |
433 |
+ |
|
434 |
+ |
2004-10-22 09:47 gezelter |
435 |
+ |
|
436 |
+ |
* src/types/AtomType.hpp: Adding AtomType |
437 |
+ |
|
438 |
+ |
2004-10-21 16:31 tim |
439 |
+ |
|
440 |
+ |
* ChangeLog, src/brains/Snapshot.hpp, |
441 |
+ |
src/brains/SnapshotManager.hpp, src/math/RectMatrix.hpp, |
442 |
+ |
src/math/SquareMatrix.hpp, src/math/SquareMatrix3.hpp, |
443 |
+ |
src/math/Vector.hpp, src/math/Vector3.hpp, |
444 |
+ |
test/math/RectMatrixTestCase.cpp, test/math/VectorTestCase.cpp: |
445 |
+ |
Snapshot and SnapshotManager in progress |
446 |
+ |
|
447 |
+ |
2004-10-21 16:30 tim |
448 |
+ |
|
449 |
+ |
* test/brains/: BrainsTest.cpp, Makefile, |
450 |
+ |
SnapshotManagerTestCase.cpp, SnapshotManagerTestCase.hpp, |
451 |
+ |
SnapshotTestCase.cpp, SnapshotTestCase.hpp: adding test case for |
452 |
+ |
Snapshot and snapshotManager. |
453 |
+ |
|
454 |
+ |
2004-10-21 15:15 gezelter |
455 |
+ |
|
456 |
+ |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
457 |
+ |
UseTheForce/ForceFields.cpp, UseTheForce/ForceFields.hpp, |
458 |
+ |
UseTheForce/LJFF.cpp, UseTheForce/Shapes_FF.cpp, |
459 |
+ |
UseTheForce/WATER.cpp, UseTheForce/doForces.F90, |
460 |
+ |
UseTheForce/doForces_interface.h, UseTheForce/fForceField.h, |
461 |
+ |
UseTheForce/DarkSide/LJ.F90, UseTheForce/DarkSide/lj_interface.h, |
462 |
+ |
brains/SimSetup.cpp, types/AtomTypeProperties.h: Breaky Breaky. |
463 |
+ |
Fixey Fixey. |
464 |
+ |
|
465 |
+ |
2004-10-21 11:32 tim |
466 |
+ |
|
467 |
+ |
* src/utils/GenericData.cpp, src/utils/Makefile, |
468 |
+ |
test/utils/Makefile, test/utils/UtilTest: remove some junk files |
469 |
+ |
|
470 |
+ |
2004-10-21 11:24 tim |
471 |
+ |
|
472 |
+ |
* test/utils/GenericData.hpp: remove backup of GenericData.hpp |
473 |
+ |
|
474 |
+ |
2004-10-21 11:22 tim |
475 |
+ |
|
476 |
+ |
* ChangeLog, src/brains/SimSetup.cpp, |
477 |
+ |
src/constraints/ZConstraint.cpp, src/constraints/ZconsData.hpp, |
478 |
+ |
src/integrators/NPT.cpp, src/integrators/NPTf.cpp, |
479 |
+ |
src/integrators/NPTi.cpp, src/integrators/NPTxyz.cpp, |
480 |
+ |
src/integrators/NVT.cpp, src/io/DumpReader.cpp, |
481 |
+ |
src/io/InitializeFromFile.cpp, src/io/ZConsReader.cpp, |
482 |
+ |
src/io/ZConsWriter.hpp, src/primitives/StuntDouble.hpp, |
483 |
+ |
src/utils/GenericData.cpp, src/utils/GenericData.hpp, |
484 |
+ |
src/visitors/AtomData.hpp, src/visitors/AtomVisitor.cpp, |
485 |
+ |
src/visitors/AtomVisitor.hpp, src/visitors/CompositeVisitor.cpp, |
486 |
+ |
src/visitors/CompositeVisitor.hpp, src/visitors/OtherVisitor.cpp, |
487 |
+ |
src/visitors/OtherVisitor.hpp, src/visitors/RigidBodyVisitor.cpp, |
488 |
+ |
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
489 |
+ |
src/visitors/ZconsVisitor.hpp: replace old GebericData with new |
490 |
+ |
GenericData |
491 |
+ |
|
492 |
+ |
2004-10-21 10:25 chuckv |
493 |
+ |
|
494 |
+ |
* src/UseTheForce/DarkSide/: LJ.F90, eam.F90: Added newLJtype to lj |
495 |
+ |
module. |
496 |
+ |
|
497 |
+ |
2004-10-21 10:24 chuckv |
498 |
+ |
|
499 |
+ |
* src/UseTheForce/DarkSide/lj_interface.h: Added interface for |
500 |
+ |
fortran lj module. |
501 |
+ |
|
502 |
+ |
2004-10-20 17:54 tim |
503 |
+ |
|
504 |
+ |
* ChangeLog, src/utils/PropertyMap.cpp, src/utils/PropertyMap.hpp, |
505 |
+ |
test/utils/GenericDataTestCase.cpp, test/utils/Makefile, |
506 |
+ |
test/utils/PropertyMapTestCase.cpp, |
507 |
+ |
test/utils/PropertyMapTestCase.hpp, test/utils/UtilTest: |
508 |
+ |
GenericData and PropertyMap pass unit test. |
509 |
+ |
|
510 |
+ |
2004-10-20 16:52 gezelter |
511 |
+ |
|
512 |
+ |
* src/UseTheForce/: DUFF.cpp, WATER.cpp, DarkSide/sticky.F90, |
513 |
+ |
DarkSide/sticky_interface.h: fixed a fortran name problem |
514 |
+ |
|
515 |
+ |
2004-10-20 16:38 tim |
516 |
+ |
|
517 |
+ |
* test/utils/: GenericData.hpp, GenericDataTestCase.cpp, |
518 |
+ |
GenericDataTestCase.hpp, Makefile, PropertyMapTestCase.hpp, |
519 |
+ |
UtilTest, UtilTest.cpp: adding generic data test case |
520 |
+ |
|
521 |
+ |
2004-10-20 16:16 chuckv |
522 |
+ |
|
523 |
+ |
* configure, ac-tools/aclocal.m4, |
524 |
+ |
src/UseTheForce/DarkSide/Makefile, |
525 |
+ |
src/UseTheForce/DarkSide/mpiSimulation.F90, |
526 |
+ |
src/UseTheForce/DarkSide/mpiSimulation_interface.h, |
527 |
+ |
src/UseTheForce/DarkSide/simParallel.F90, |
528 |
+ |
src/UseTheForce/DarkSide/simParallel_interface.h, |
529 |
+ |
src/brains/mpiSimulation.cpp, src/brains/mpiSimulation.hpp: |
530 |
+ |
Fortran/C++ interface de-obfuscation project appears to be |
531 |
+ |
complete! Woo hoo! |
532 |
+ |
|
533 |
+ |
2004-10-20 15:47 chuckv |
534 |
+ |
|
535 |
+ |
* src/UseTheForce/: fortranWrapDefines.hpp, fortranWrappers.cpp, |
536 |
+ |
fortranWrappers.hpp: Fortran/C++ interface de-obfuscation project |
537 |
+ |
continues |
538 |
+ |
|
539 |
+ |
2004-10-20 15:46 chuckv |
540 |
+ |
|
541 |
+ |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
542 |
+ |
UseTheForce/ForceFields.cpp, UseTheForce/ForceFields.hpp, |
543 |
+ |
UseTheForce/LJFF.cpp, UseTheForce/Makefile, UseTheForce/WATER.cpp, |
544 |
+ |
UseTheForce/doForces_interface.h, |
545 |
+ |
UseTheForce/notifyCutoffs_interface.h, UseTheForce/wrappers.F90, |
546 |
+ |
UseTheForce/DarkSide/atype_interface.h, |
547 |
+ |
UseTheForce/DarkSide/eam_interface.h, |
548 |
+ |
UseTheForce/DarkSide/gb_interface.h, |
549 |
+ |
UseTheForce/DarkSide/mpiSimulation_interface.h, |
550 |
+ |
UseTheForce/DarkSide/shapes_interface.h, |
551 |
+ |
UseTheForce/DarkSide/simulation_interface.h, |
552 |
+ |
UseTheForce/DarkSide/sticky_interface.h, brains/ForceFields.cpp, |
553 |
+ |
brains/SimInfo.cpp, brains/SimInfo.hpp: Fortran/C++ interface |
554 |
+ |
de-obfuscation project (It is a very long story) |
555 |
+ |
|
556 |
+ |
2004-10-20 13:07 tim |
557 |
+ |
|
558 |
+ |
* ChangeLog, src/math/SquareMatrix.hpp, src/math/SquareMatrix3.hpp, |
559 |
+ |
test/math/SquareMatrix3TestCase.cpp, |
560 |
+ |
test/math/SquareMatrixTestCase.cpp, |
561 |
+ |
test/math/SquareMatrixTestCase.hpp: Math library pass the unit test |
562 |
+ |
|
563 |
|
2004-10-20 00:52 tim |
564 |
|
|
565 |
|
* src/brains/: Snapshot.hpp, SnapshotManager.hpp: Snapshot and |