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Comparing trunk/OOPSE-3.0/ChangeLog (file contents):
Revision 1681 by tim, Thu Oct 28 22:26:32 2004 UTC vs.
Revision 1779 by tim, Wed Nov 24 18:20:15 2004 UTC

# Line 1 | Line 1
1 + 2004-11-24 12:42  tim
2 +
3 +        * src/: applications/oopse/oopse.cpp, brains/DataStorage.cpp,
4 +        brains/DataStorage.hpp, brains/SimCreator.cpp,
5 +        brains/SimCreator.hpp, integrators/Integrator.hpp,
6 +        io/ElectrostaticAtomTypesSectionParser.cpp,
7 +        primitives/DirectionalAtom.cpp: add SetForceManager method to
8 +        integrator
9 +
10 + 2004-11-23 18:12  tim
11 +
12 +        * src/: brains/MoleculeCreator.cpp, integrators/Integrator.hpp,
13 +        integrators/NPT.cpp, integrators/NPT.hpp, integrators/NPTf.cpp,
14 +        integrators/NPTf.hpp, integrators/NPTi.cpp, integrators/NPTi.hpp,
15 +        integrators/NPTxyz.cpp, integrators/NPTxyz.hpp,
16 +        integrators/NVE.cpp, integrators/NVE.hpp, integrators/NVT.cpp,
17 +        integrators/NVT.hpp, integrators/Velocitizer.cpp,
18 +        integrators/VelocityVerletIntegrator.cpp,
19 +        integrators/VelocityVerletIntegrator.hpp,
20 +        types/UreyBradleyBendType.hpp: refactory NPT integrator
21 +
22 + 2004-11-23 17:50  chrisfen
23 +
24 +        * samples/water/tip3p_ice/tp3.md: Back to normal... Oh...
25 +        Restraints should work in parallel now
26 +
27 + 2004-11-23 17:48  chrisfen
28 +
29 +        * src/: UseTheForce/ForceFields.cpp, UseTheForce/ForceFields.hpp,
30 +        brains/ForceFields.cpp, brains/SimInfo.hpp, brains/SimSetup.cpp,
31 +        integrators/Integrator.cpp, integrators/Integrator.hpp,
32 +        io/DumpWriter.cpp, io/Makefile, io/ReadWrite.hpp,
33 +        io/RestraintReader.cpp, io/RestraintWriter.cpp,
34 +        restraints/Restraints.cpp, restraints/Restraints.hpp: Improvements
35 +        to restraints
36 +
37 + 2004-11-23 17:47  chrisfen
38 +
39 +        * samples/water/tip3p_ice/tp3.md: just some testing changes, I'll
40 +        return to the original on next commit
41 +
42 + 2004-11-23 12:53  tim
43 +
44 +        * src/: UseTheForce/DUFF.cpp, UseTheForce/DUFF.hpp,
45 +        UseTheForce/ForceField.cpp, UseTheForce/ForceField.hpp,
46 +        applications/simpleBuilder/simpleBuilder.cpp,
47 +        io/ChargeAtomTypesSectionParser.cpp,
48 +        io/DirectionalAtomTypesSectionParser.hpp,
49 +        io/EAMAtomTypesSectionParser.cpp,
50 +        io/ElectrostaticAtomTypesSectionParser.cpp,
51 +        io/ElectrostaticAtomTypesSectionParser.hpp, io/SectionParser.cpp,
52 +        io/SectionParser.hpp, types/DirectionalAtomType.cpp,
53 +        utils/TypeContainer.hpp: add Electrostatic AtomType Section Parser
54 +
55 + 2004-11-23 12:53  tim
56 +
57 +        * src/io/ElectrostaticAtomTypesSectionParser.hpp: file
58 +        ElectrostaticAtomTypesSectionParser.hpp was initially added on
59 +        branch new_design.
60 +
61 + 2004-11-23 12:53  tim
62 +
63 +        * src/io/ElectrostaticAtomTypesSectionParser.cpp: file
64 +        ElectrostaticAtomTypesSectionParser.cpp was initially added on
65 +        branch new_design.
66 +
67 + 2004-11-23 01:03  tim
68 +
69 +        * src/: io/EAMAtomTypesSectionParser.cpp,
70 +        io/EAMAtomTypesSectionParser.hpp, types/AtomType.cpp,
71 +        types/AtomType.hpp, types/DirectionalAtomType.cpp,
72 +        types/DirectionalAtomType.hpp: add EAM AtomType Section Parser
73 +
74 + 2004-11-23 01:03  tim
75 +
76 +        * src/types/DirectionalAtomType.cpp: file DirectionalAtomType.cpp
77 +        was initially added on branch new_design.
78 +
79 + 2004-11-23 01:03  tim
80 +
81 +        * src/io/EAMAtomTypesSectionParser.hpp: file
82 +        EAMAtomTypesSectionParser.hpp was initially added on branch
83 +        new_design.
84 +
85 + 2004-11-23 01:03  tim
86 +
87 +        * src/io/EAMAtomTypesSectionParser.cpp: file
88 +        EAMAtomTypesSectionParser.cpp was initially added on branch
89 +        new_design.
90 +
91 + 2004-11-22 23:35  tim
92 +
93 +        * src/io/TorsionTypesSectionParser.hpp: file
94 +        TorsionTypesSectionParser.hpp was initially added on branch
95 +        new_design.
96 +
97 + 2004-11-22 23:35  tim
98 +
99 +        * src/io/BendTypesSectionParser.hpp: file
100 +        BendTypesSectionParser.hpp was initially added on branch
101 +        new_design.
102 +
103 + 2004-11-22 23:35  tim
104 +
105 +        * src/io/BondTypesSectionParser.hpp: file
106 +        BondTypesSectionParser.hpp was initially added on branch
107 +        new_design.
108 +
109 + 2004-11-22 23:35  tim
110 +
111 +        * src/io/BondTypesSectionParser.cpp: file
112 +        BondTypesSectionParser.cpp was initially added on branch
113 +        new_design.
114 +
115 + 2004-11-22 23:35  tim
116 +
117 +        * src/io/TorsionTypesSectionParser.cpp: file
118 +        TorsionTypesSectionParser.cpp was initially added on branch
119 +        new_design.
120 +
121 + 2004-11-22 23:35  tim
122 +
123 +        * src/io/: BendTypesSectionParser.cpp, BendTypesSectionParser.hpp,
124 +        BondTypesSectionParser.cpp, BondTypesSectionParser.hpp,
125 +        TorsionTypesSectionParser.cpp, TorsionTypesSectionParser.hpp: add
126 +        BondTypesSectionParser, BendTypesSectionParser and
127 +        TorsionTypeSectionParser
128 +
129 + 2004-11-22 23:35  tim
130 +
131 +        * src/io/BendTypesSectionParser.cpp: file
132 +        BendTypesSectionParser.cpp was initially added on branch
133 +        new_design.
134 +
135 + 2004-11-22 18:04  tim
136 +
137 +        * src/UseTheForce/: DUFF.cpp, EAM.cpp, EAM.hpp: minor change in
138 +        DUFF and EAM
139 +
140 + 2004-11-22 18:02  tim
141 +
142 +        * src/io/: DirectionalAtomTypesParser.hpp,
143 +        DirectionalAtomTypesSectionParser.hpp: adding section parsers
144 +
145 + 2004-11-22 18:02  tim
146 +
147 +        * src/io/DirectionalAtomTypesSectionParser.hpp: file
148 +        DirectionalAtomTypesSectionParser.hpp was initially added on branch
149 +        new_design.
150 +
151 + 2004-11-22 15:55  tim
152 +
153 +        * src/io/DipoleAtomTypesSectionParser.hpp: file
154 +        DipoleAtomTypesSectionParser.hpp was initially added on branch
155 +        new_design.
156 +
157 + 2004-11-22 15:55  tim
158 +
159 +        * src/io/AtomTypesSectionParser.hpp: file
160 +        AtomTypesSectionParser.hpp was initially added on branch
161 +        new_design.
162 +
163 + 2004-11-22 15:55  tim
164 +
165 +        * src/io/HarmonicBondTypesSectionParser.hpp: file
166 +        HarmonicBondTypesSectionParser.hpp was initially added on branch
167 +        new_design.
168 +
169 + 2004-11-22 15:55  tim
170 +
171 +        * src/io/StickyAtomTypesSectionParser.cpp: file
172 +        StickyAtomTypesSectionParser.cpp was initially added on branch
173 +        new_design.
174 +
175 + 2004-11-22 15:55  tim
176 +
177 +        * src/io/LennardJonesAtomTypesSectionParser.hpp: file
178 +        LennardJonesAtomTypesSectionParser.hpp was initially added on
179 +        branch new_design.
180 +
181 + 2004-11-22 15:55  tim
182 +
183 +        * src/io/HarmonicBondTypesSectionParser.cpp: file
184 +        HarmonicBondTypesSectionParser.cpp was initially added on branch
185 +        new_design.
186 +
187 + 2004-11-22 15:55  tim
188 +
189 +        * src/io/DirectionalAtomTypesSectionParser.cpp: file
190 +        DirectionalAtomTypesSectionParser.cpp was initially added on branch
191 +        new_design.
192 +
193 + 2004-11-22 15:55  tim
194 +
195 +        * src/io/SectionParserManager.cpp: file SectionParserManager.cpp
196 +        was initially added on branch new_design.
197 +
198 + 2004-11-22 15:55  tim
199 +
200 +        * src/io/AtomTypesSectionParser.cpp: file
201 +        AtomTypesSectionParser.cpp was initially added on branch
202 +        new_design.
203 +
204 + 2004-11-22 15:55  tim
205 +
206 +        * src/io/ChargeAtomTypesSectionParser.cpp: file
207 +        ChargeAtomTypesSectionParser.cpp was initially added on branch
208 +        new_design.
209 +
210 + 2004-11-22 15:55  tim
211 +
212 +        * src/io/DipoleAtomTypesSectionParser.cpp: file
213 +        DipoleAtomTypesSectionParser.cpp was initially added on branch
214 +        new_design.
215 +
216 + 2004-11-22 15:55  tim
217 +
218 +        * src/io/LennardJonesAtomTypesSectionParser.cpp: file
219 +        LennardJonesAtomTypesSectionParser.cpp was initially added on
220 +        branch new_design.
221 +
222 + 2004-11-22 15:55  tim
223 +
224 +        * src/io/ChargeAtomTypesSectionParser.hpp: file
225 +        ChargeAtomTypesSectionParser.hpp was initially added on branch
226 +        new_design.
227 +
228 + 2004-11-22 15:55  tim
229 +
230 +        * src/io/StickyAtomTypesSectionParser.hpp: file
231 +        StickyAtomTypesSectionParser.hpp was initially added on branch
232 +        new_design.
233 +
234 + 2004-11-22 15:55  tim
235 +
236 +        * src/io/SectionParser.hpp: file SectionParser.hpp was initially
237 +        added on branch new_design.
238 +
239 + 2004-11-22 15:55  tim
240 +
241 +        * src/: UseTheForce/DUFF.cpp, UseTheForce/ForceField.hpp,
242 +        brains/SimSnapshotManager.cpp, brains/SnapShot.cpp,
243 +        brains/Snapshot.hpp, integrators/NVE.cpp, integrators/NVT.cpp,
244 +        integrators/NVT.hpp, io/AtomTypesSectionParser.cpp,
245 +        io/AtomTypesSectionParser.hpp, io/ChargeAtomTypesSectionParser.cpp,
246 +        io/ChargeAtomTypesSectionParser.hpp,
247 +        io/DipoleAtomTypesSectionParser.cpp,
248 +        io/DipoleAtomTypesSectionParser.hpp,
249 +        io/DirectionalAtomTypesParser.hpp,
250 +        io/DirectionalAtomTypesSectionParser.cpp,
251 +        io/HarmonicBondTypesSectionParser.cpp,
252 +        io/HarmonicBondTypesSectionParser.hpp,
253 +        io/LennardJonesAtomTypesSectionParser.cpp,
254 +        io/LennardJonesAtomTypesSectionParser.hpp, io/SectionParser.cpp,
255 +        io/SectionParser.hpp, io/SectionParserManager.cpp,
256 +        io/SectionParserManager.hpp, io/StickyAtomTypesSectionParser.cpp,
257 +        io/StickyAtomTypesSectionParser.hpp, primitives/StuntDouble.hpp,
258 +        types/AtomType.hpp, types/DirectionalAtomType.hpp,
259 +        utils/GenericData.hpp: adding section parsers
260 +
261 + 2004-11-22 15:55  tim
262 +
263 +        * src/io/DirectionalAtomTypesParser.hpp: file
264 +        DirectionalAtomTypesParser.hpp was initially added on branch
265 +        new_design.
266 +
267 + 2004-11-22 15:55  tim
268 +
269 +        * src/io/SectionParserManager.hpp: file SectionParserManager.hpp
270 +        was initially added on branch new_design.
271 +
272 + 2004-11-22 15:55  tim
273 +
274 +        * src/io/SectionParser.cpp: file SectionParser.cpp was initially
275 +        added on branch new_design.
276 +
277 + 2004-11-19 17:12  tim
278 +
279 +        * src/types/FixedBondType.hpp: file FixedBondType.hpp was initially
280 +        added on branch new_design.
281 +
282 + 2004-11-19 17:12  tim
283 +
284 +        * src/: brains/SimState.cpp, brains/SimState.hpp,
285 +        io/InitializeFromFile.cpp, types/FixBondType.hpp,
286 +        types/FixedBondType.hpp: remove more useless files
287 +
288 + 2004-11-19 16:47  tim
289 +
290 +        * src/: UseTheForce/EAM_FF.cpp, UseTheForce/WATER.cpp,
291 +        integrators/Integrator.cpp, applications/Makedepend: remove more
292 +        useless files
293 +
294 + 2004-11-19 16:38  tim
295 +
296 +        * src/: UseTheForce/DUFF.cpp, UseTheForce/DUFF.hpp,
297 +        UseTheForce/EAM.cpp, integrators/NPT.hpp, integrators/NPTf.hpp,
298 +        integrators/NPTi.hpp, integrators/NPTxyz.hpp, integrators/NVT.cpp,
299 +        integrators/NVT.hpp: refactory integrator
300 +
301 + 2004-11-19 16:38  tim
302 +
303 +        * src/integrators/NPTi.hpp: file NPTi.hpp was initially added on
304 +        branch new_design.
305 +
306 + 2004-11-19 16:38  tim
307 +
308 +        * src/integrators/NPTf.hpp: file NPTf.hpp was initially added on
309 +        branch new_design.
310 +
311 + 2004-11-19 16:38  tim
312 +
313 +        * src/integrators/NPT.hpp: file NPT.hpp was initially added on
314 +        branch new_design.
315 +
316 + 2004-11-19 16:38  tim
317 +
318 +        * src/integrators/NPTxyz.hpp: file NPTxyz.hpp was initially added
319 +        on branch new_design.
320 +
321 + 2004-11-19 16:38  tim
322 +
323 +        * src/integrators/NVT.hpp: file NVT.hpp was initially added on
324 +        branch new_design.
325 +
326 + 2004-11-19 15:37  tim
327 +
328 +        * forceFields/newDUFF.frc: new DUFF forcefield
329 +
330 + 2004-11-19 15:23  tim
331 +
332 +        * src/UseTheForce/EAM.hpp: file EAM.hpp was initially added on
333 +        branch new_design.
334 +
335 + 2004-11-19 15:23  tim
336 +
337 +        * src/: UseTheForce/DUFF.cpp, UseTheForce/EAM.cpp,
338 +        UseTheForce/EAM.hpp, UseTheForce/ForceField.hpp,
339 +        utils/TypeContainer.hpp: add EAM
340 +
341 + 2004-11-19 15:23  tim
342 +
343 +        * src/UseTheForce/EAM.cpp: file EAM.cpp was initially added on
344 +        branch new_design.
345 +
346 + 2004-11-19 13:02  tim
347 +
348 +        * src/UseTheForce/: DUFF.cpp, DUFF.hpp: DUFF is almost done except
349 +        error checking
350 +
351 + 2004-11-19 12:56  tim
352 +
353 +        * src/integrators/IntegratorFactory.hpp: file IntegratorFactory.hpp
354 +        was initially added on branch new_design.
355 +
356 + 2004-11-19 12:56  tim
357 +
358 +        * src/integrators/IntegratorFactory.cpp: file IntegratorFactory.cpp
359 +        was initially added on branch new_design.
360 +
361 + 2004-11-19 12:56  tim
362 +
363 +        * src/types/FixBondType.hpp: file FixBondType.hpp was initially
364 +        added on branch new_design.
365 +
366 + 2004-11-19 12:56  tim
367 +
368 +        * src/: integrators/NVE.cpp, UseTheForce/DUFF.cpp,
369 +        UseTheForce/DUFF.hpp, UseTheForce/ForceField.cpp,
370 +        UseTheForce/ForceField.hpp, UseTheForce/ForceFieldFactory.cpp,
371 +        integrators/IntegratorFactory.cpp,
372 +        integrators/IntegratorFactory.hpp, integrators/NVE.hpp,
373 +        integrators/VelocityVerletIntegrator.hpp, types/FixBondType.hpp,
374 +        utils/StringTokenizer.cpp: DUFF is almost done except error
375 +        checking
376 +
377 + 2004-11-18 19:11  tim
378 +
379 +        * src/UseTheForce/DUFF.cpp: adding DUFF parser
380 +
381 + 2004-11-18 18:26  tim
382 +
383 +        * src/integrators/Velocitizer.cpp: file Velocitizer.cpp was
384 +        initially added on branch new_design.
385 +
386 + 2004-11-18 18:26  tim
387 +
388 +        * src/: UseTheForce/DUFF.hpp, integrators/NVE.cpp,
389 +        integrators/Velocitizer.cpp, integrators/Velocitizer.hpp,
390 +        integrators/VelocityVerletIntegrator.cpp,
391 +        integrators/VelocityVerletIntegrator.hpp,
392 +        types/CharmmTorsionType.cpp, types/CharmmTorsionType.hpp,
393 +        types/CubicBendType.hpp, types/CubicBondType.hpp,
394 +        types/HarmonicBondType.hpp, types/QuadraticBendType.hpp,
395 +        types/QuadraticBondType.hpp, types/UreyBradleyBendType.hpp: adding
396 +        DUFF parser
397 +
398 + 2004-11-18 16:42  tim
399 +
400 +        * forceFields/newDUFF.frc: adding new format DUFF force field
401 +
402 + 2004-11-18 10:57  chrisfen
403 +
404 +        * src/UseTheForce/DarkSide/LJ.F90: Fixed a mixing list bug that
405 +        slowed down the force loop
406 +
407 + 2004-11-18 00:42  tim
408 +
409 +        * src/utils/NumericConstant.cpp: file NumericConstant.cpp was
410 +        initially added on branch new_design.
411 +
412 + 2004-11-18 00:42  tim
413 +
414 +        * src/utils/NumericConstant.hpp: file NumericConstant.hpp was
415 +        initially added on branch new_design.
416 +
417 + 2004-11-18 00:42  tim
418 +
419 +        * src/: UseTheForce/DUFF.cpp, UseTheForce/LJFF.cpp,
420 +        primitives/Bend.cpp, utils/NumericConstant.cpp,
421 +        utils/NumericConstant.hpp: Adding NumericConstant class
422 +
423 + 2004-11-17 23:16  tim
424 +
425 +        * src/: applications/quickLate.c, UseTheForce/ForceFields.cpp,
426 +        UseTheForce/ForceFields.hpp: remove more junk files
427 +
428 + 2004-11-17 23:12  tim
429 +
430 +        * src/: brains/ForceFields.cpp, brains/SimSetup.cpp,
431 +        brains/SimSetup.hpp, constraints/AbstractClasses.hpp,
432 +        integrators/AbstractClasses.hpp, integrators/AllIntegrator.hpp,
433 +        primitives/AbstractClasses.hpp, primitives/Bond.cpp,
434 +        primitives/BondExtensions.cpp, primitives/SRI.hpp,
435 +        primitives/TorsionExtensions.cpp: remove some junk files
436 +
437 + 2004-11-17 23:07  tim
438 +
439 +        * src/primitives/BendExtensions.cpp: remove some junk files
440 +
441 + 2004-11-17 23:04  tim
442 +
443 +        * src/types/: PolynomialTorsionType.hpp, QuadraticBendType.hpp,
444 +        QuadraticBondType.hpp: refine QudraticBond
445 +
446 + 2004-11-17 22:57  tim
447 +
448 +        * src/types/QuadraticBendType.hpp: add QuadraticBendType.hpp
449 +
450 + 2004-11-17 22:57  tim
451 +
452 +        * src/types/QuadraticBendType.hpp: file QuadraticBendType.hpp was
453 +        initially added on branch new_design.
454 +
455 + 2004-11-17 16:47  tim
456 +
457 +        * src/types/UreyBradleyBendType.hpp: file UreyBradleyBendType.hpp
458 +        was initially added on branch new_design.
459 +
460 + 2004-11-17 16:47  tim
461 +
462 +        * src/types/CubicBendType.hpp: file CubicBendType.hpp was initially
463 +        added on branch new_design.
464 +
465 + 2004-11-17 16:47  tim
466 +
467 +        * src/primitives/GhostBend.hpp: file GhostBend.hpp was initially
468 +        added on branch new_design.
469 +
470 + 2004-11-17 16:47  tim
471 +
472 +        * src/types/QuadraticBondType.hpp: file QuadraticBondType.hpp was
473 +        initially added on branch new_design.
474 +
475 + 2004-11-17 16:47  tim
476 +
477 +        * src/primitives/UreyBradleyBend.cpp: file UreyBradleyBend.cpp was
478 +        initially added on branch new_design.
479 +
480 + 2004-11-17 16:47  tim
481 +
482 +        * src/primitives/UreyBradleyBend.hpp: file UreyBradleyBend.hpp was
483 +        initially added on branch new_design.
484 +
485 + 2004-11-17 16:47  tim
486 +
487 +        * src/types/CubicBondType.hpp: file CubicBondType.hpp was initially
488 +        added on branch new_design.
489 +
490 + 2004-11-17 16:47  tim
491 +
492 +        * src/: math/ChebyshevPolynomials.cpp,
493 +        math/ChebyshevPolynomials.hpp, primitives/Bend.cpp,
494 +        primitives/Bend.hpp, primitives/GhostBend.cpp,
495 +        primitives/GhostBend.hpp, primitives/UreyBradleyBend.cpp,
496 +        primitives/UreyBradleyBend.hpp, types/BondType.hpp,
497 +        types/CubicBendType.hpp, types/CubicBondType.hpp,
498 +        types/HarmonicBondType.hpp, types/MorseBondType.hpp,
499 +        types/QuadraticBondType.hpp, types/UreyBradleyBendType.hpp:
500 +        UreyBradleyBend and GhostBend
501 +
502 + 2004-11-17 13:58  tim
503 +
504 +        * src/math/ChebyshevPolynomials.cpp: file ChebyshevPolynomials.cpp
505 +        was initially added on branch new_design.
506 +
507 + 2004-11-17 13:58  tim
508 +
509 +        * src/math/ChebyshevPolynomials.hpp: file ChebyshevPolynomials.hpp
510 +        was initially added on branch new_design.
511 +
512 + 2004-11-17 13:58  tim
513 +
514 +        * src/: math/ChebyshevPolynomials.cpp,
515 +        math/ChebyshevPolynomials.hpp, math/Polynomial.hpp,
516 +        primitives/Bond.hpp, types/CharmmTorsionType.hpp,
517 +        types/OplsTorsionType.hpp, types/PolynomialBondType.hpp,
518 +        types/PolynomialTorsionType.hpp, types/TorsionType.hpp: more types
519 +        stuff and Chebyshev Polynomial
520 +
521 + 2004-11-17 13:58  tim
522 +
523 +        * src/types/OplsTorsionType.hpp: file OplsTorsionType.hpp was
524 +        initially added on branch new_design.
525 +
526 + 2004-11-17 01:37  tim
527 +
528 +        * src/types/PolynomialTorsionType.hpp: file
529 +        PolynomialTorsionType.hpp was initially added on branch new_design.
530 +
531 + 2004-11-17 01:37  tim
532 +
533 +        * src/types/CharmmTorsionType.cpp: file CharmmTorsionType.cpp was
534 +        initially added on branch new_design.
535 +
536 + 2004-11-17 01:37  tim
537 +
538 +        * src/: math/Polynomial.hpp, primitives/Bend.cpp,
539 +        primitives/Bend.hpp, primitives/Torsion.cpp, types/BendType.hpp,
540 +        types/BondType.hpp, types/CharmmTorsionType.cpp,
541 +        types/CharmmTorsionType.hpp, types/HarmonicBendType.hpp,
542 +        types/HarmonicBondType.hpp, types/MorseBondType.hpp,
543 +        types/PolynomialBendType.hpp, types/PolynomialBondType.hpp,
544 +        types/PolynomialTorsionType.hpp, types/TorsionType.hpp,
545 +        utils/StringTokenizer.hpp: add  PolynomialBondType,
546 +        PolynomialBendType, PolynomialTorsionType, HarmonicBendType and
547 +        CharmmTorsionType. Need to refine the design and add document for
548 +        them
549 +
550 + 2004-11-17 01:37  tim
551 +
552 +        * src/types/CharmmTorsionType.hpp: file CharmmTorsionType.hpp was
553 +        initially added on branch new_design.
554 +
555 + 2004-11-17 01:37  tim
556 +
557 +        * src/types/HarmonicBendType.hpp: file HarmonicBendType.hpp was
558 +        initially added on branch new_design.
559 +
560 + 2004-11-17 01:37  tim
561 +
562 +        * src/types/PolynomialBendType.hpp: file PolynomialBendType.hpp was
563 +        initially added on branch new_design.
564 +
565 + 2004-11-16 20:11  tim
566 +
567 +        * src/types/: BendType.hpp, PolynomialBondType.hpp,
568 +        TorsionType.hpp: add PolynomialBondType
569 +
570 + 2004-11-16 20:11  tim
571 +
572 +        * src/types/PolynomialBondType.hpp: file PolynomialBondType.hpp was
573 +        initially added on branch new_design.
574 +
575 + 2004-11-16 18:20  tim
576 +
577 +        * src/math/Polynomial.hpp: file Polynomial.hpp was initially added
578 +        on branch new_design.
579 +
580 + 2004-11-16 18:20  tim
581 +
582 +        * src/math/Polynomial.hpp: Adding Polynomial class
583 +
584 + 2004-11-16 17:04  gezelter
585 +
586 +        * src/types/MorseBondType.hpp: file MorseBondType.hpp was initially
587 +        added on branch new_design.
588 +
589 + 2004-11-16 17:04  gezelter
590 +
591 +        * src/types/HarmonicBondType.hpp: file HarmonicBondType.hpp was
592 +        initially added on branch new_design.
593 +
594 + 2004-11-16 17:04  gezelter
595 +
596 +        * src/types/: BendType.hpp, BondType.hpp, HarmonicBondType.hpp,
597 +        MorseBondType.hpp, TorsionType.hpp: added some new stuff
598 +
599 + 2004-11-16 15:36  tim
600 +
601 +        * src/: primitives/Bend.cpp, primitives/Bend.hpp,
602 +        primitives/Torsion.cpp, primitives/Torsion.hpp, types/BendType.hpp,
603 +        types/BondType.hpp, types/TorsionType.hpp: BondType, BendType and
604 +        TorsionType
605 +
606 + 2004-11-15 21:07  tim
607 +
608 +        * src/UseTheForce/DUFF.hpp: file DUFF.hpp was initially added on
609 +        branch new_design.
610 +
611 + 2004-11-15 21:07  tim
612 +
613 +        * src/: UseTheForce/DUFF.cpp, UseTheForce/DUFF.hpp,
614 +        UseTheForce/LJFF.cpp, UseTheForce/LJFF.hpp,
615 +        utils/StringTokenizer.cpp: adding DUFF class; adding checking
616 +        statement to nextTokenAsInt and nextTokenAsFloat in StringTokenizer
617 +
618 + 2004-11-15 18:00  tim
619 +
620 +        * src/: UseTheForce/ForceField.cpp, UseTheForce/ForceField.hpp,
621 +        UseTheForce/ForceFieldFactory.cpp,
622 +        UseTheForce/ForceFieldFactory.hpp, UseTheForce/LJFF.cpp,
623 +        UseTheForce/LJFF.hpp, brains/SimCreator.cpp, types/AtomType.cpp,
624 +        types/AtomType.hpp: adding ForceFieldFactory and LJFF classes
625 +
626 + 2004-11-15 18:00  tim
627 +
628 +        * src/UseTheForce/ForceFieldFactory.cpp: file ForceFieldFactory.cpp
629 +        was initially added on branch new_design.
630 +
631 + 2004-11-15 18:00  tim
632 +
633 +        * src/UseTheForce/ForceFieldFactory.hpp: file ForceFieldFactory.hpp
634 +        was initially added on branch new_design.
635 +
636 + 2004-11-15 18:00  tim
637 +
638 +        * src/UseTheForce/LJFF.hpp: file LJFF.hpp was initially added on
639 +        branch new_design.
640 +
641 + 2004-11-15 13:02  tim
642 +
643 +        * src/integrators/Velocitizer.hpp: file Velocitizer.hpp was
644 +        initially added on branch new_design.
645 +
646 + 2004-11-15 13:02  tim
647 +
648 +        * src/io/DumpWrite.hpp: file DumpWrite.hpp was initially added on
649 +        branch new_design.
650 +
651 + 2004-11-15 13:02  tim
652 +
653 +        * src/io/DumpReader.hpp: file DumpReader.hpp was initially added on
654 +        branch new_design.
655 +
656 + 2004-11-15 13:02  tim
657 +
658 +        * src/: brains/SimInfo.cpp, brains/SimInfo.hpp,
659 +        brains/Snapshot.hpp, io/DumpReader.cpp, io/DumpWriter.cpp,
660 +        integrators/Velocitizer.hpp, io/DumpReader.hpp, io/DumpWrite.hpp,
661 +        io/ReadWrite.hpp, utils/StringTokenizer.hpp: finish DumpReader,
662 +        DumpWriter.Next Step is LJFF and integrators
663 +
664 + 2004-11-13 00:08  tim
665 +
666 +        * src/: brains/ForceManager.cpp, brains/ForceManager.hpp,
667 +        brains/SimCreator.cpp, brains/SimCreator.hpp, brains/SimInfo.cpp,
668 +        brains/SimInfo.hpp, primitives/Molecule.cpp,
669 +        primitives/Molecule.hpp, primitives/RigidBody.cpp: refactory,
670 +        refactory, refactory
671 +
672 + 2004-11-12 17:43  tim
673 +
674 +        * src/utils/: StreamTokenizer.cpp, StringTokenizer.hpp,
675 +        StringTokenizer.cpp: bug fix in hasMoreTokens
676 +
677 + 2004-11-12 17:28  tim
678 +
679 +        * src/utils/StringTokenizer.cpp: file StringTokenizer.cpp was
680 +        initially added on branch new_design.
681 +
682 + 2004-11-12 17:28  tim
683 +
684 +        * src/utils/: StringTokenizer.cpp, StringTokenizer.hpp: adding
685 +        StringUtils, a c-style strtok like class, need unit test
686 +
687 + 2004-11-12 12:40  tim
688 +
689 +        * src/: UseTheForce/ForceField.cpp, UseTheForce/ForceField.hpp,
690 +        brains/SimCreator.cpp, brains/SimCreator.hpp, brains/SimInfo.cpp,
691 +        brains/SimInfo.hpp: SimCreator and SimInfo are  ready for unit test
692 +
693 + 2004-11-12 02:05  tim
694 +
695 +        * src/: brains/MoleculeCreator.cpp, brains/MoleculeCreator.hpp,
696 +        primitives/CutoffGroup.hpp, primitives/Molecule.cpp:
697 +        MoleculeCreator forget to create CutoffGroups for free atoms
698 +
699 + 2004-11-12 01:19  tim
700 +
701 +        * src/: brains/MoleculeCreator.cpp, brains/SimCreator.cpp,
702 +        brains/SimCreator.hpp, brains/SimInfo.cpp, brains/SimInfo.hpp,
703 +        brains/SimSnapshotManager.cpp, brains/SimSnapshotManager.hpp,
704 +        io/parse_me.h, primitives/Molecule.cpp, primitives/Molecule.hpp:
705 +        OOPSE = Object-Obfuscated Parallel Simulation Engine
706 +
707 + 2004-11-11 16:48  chrisfen
708 +
709 +        * samples/water/tip3p_ice/tp3.md: working sample
710 +
711 + 2004-11-11 16:47  chrisfen
712 +
713 +        * src/restraints/Restraints.cpp: working towards parallel
714 +        restraints
715 +
716 + 2004-11-11 16:47  chrisfen
717 +
718 +        * src/integrators/Integrator.cpp: Commented out some write
719 +        statements
720 +
721 + 2004-11-11 16:46  chrisfen
722 +
723 +        * src/UseTheForce/: Shapes_FF.cpp, doForces.F90: Got rid of some
724 +        write statements
725 +
726 + 2004-11-11 16:46  chrisfen
727 +
728 +        * samples/water/tip3p_ice/tp3.md: Fun with ice
729 +
730 + 2004-11-11 11:41  tim
731 +
732 +        * src/: brains/Exclude.cpp, brains/Exclude.hpp,
733 +        brains/SimCreator.cpp, brains/SimCreator.hpp, brains/SimInfo.cpp,
734 +        brains/SnapShot.cpp, brains/Snapshot.hpp, brains/fSimulation.h,
735 +        brains/mpiSimulation.hpp, io/DumpWriter.cpp, io/StatWriter.cpp,
736 +        io/StatWriter.hpp, utils/Utility.hpp: add Snapshot.cpp, remove
737 +        useless mpiSimulation
738 +
739 + 2004-11-11 11:41  tim
740 +
741 +        * src/brains/SnapShot.cpp: file SnapShot.cpp was initially added on
742 +        branch new_design.
743 +
744 + 2004-11-10 17:50  tim
745 +
746 +        * src/: brains/ForceManager.cpp, brains/SimInfo.cpp,
747 +        brains/SimInfo.hpp, brains/Stats.hpp, brains/mpiSimulation.hpp,
748 +        integrators/NVE.cpp, io/StatWriter.cpp: more work on SimInfo
749 +
750 + 2004-11-10 17:01  tim
751 +
752 +        * src/: brains/SimCreator.cpp, brains/SimCreator.hpp,
753 +        brains/SimInfo.cpp, brains/SimInfo.hpp, brains/SimSetup.cpp,
754 +        brains/Stats.cpp, brains/Thermo.cpp, brains/Thermo.hpp,
755 +        brains/mpiSimulation.hpp, integrators/VelocityVerletIntegrator.cpp,
756 +        integrators/VelocityVerletIntegrator.hpp, io/StatWriter.cpp,
757 +        io/StatWriter.hpp, math/randomSPRNG.cpp, primitives/Molecule.hpp,
758 +        visitors/AtomVisitor.cpp: another painful day (1) SimCreator,
759 +        SimInfo, mpiSimulation (2) DumpReader, DumpWriter (InitializeFrom
760 +        File will be removed) (3) ForceField (at least LJ) and BondType,
761 +        BendType, TorsionType (4)Integrator (5)oopse.cpp (6)visitors &
762 +        Dump2XYZ (7)SimpleBuilder (8)Constraint & ZConstraint
763 +
764 + 2004-11-10 09:52  tim
765 +
766 +        * src/: brains/mpiSimulation.cpp, io/StatWriter.hpp: add a
767 +        configurable StatWriter
768 +
769 + 2004-11-10 09:52  tim
770 +
771 +        * src/io/StatWriter.hpp: file StatWriter.hpp was initially added on
772 +        branch new_design.
773 +
774 + 2004-11-09 21:58  tim
775 +
776 +        * src/brains/: mpiSimulation.cpp, mpiSimulation.hpp: mpiSimulation
777 +        in progress
778 +
779 + 2004-11-09 18:11  tim
780 +
781 +        * src/brains/ForceManager.cpp: file ForceManager.cpp was initially
782 +        added on branch new_design.
783 +
784 + 2004-11-09 18:11  tim
785 +
786 +        * src/integrators/VelocityVerletIntegrator.cpp: file
787 +        VelocityVerletIntegrator.cpp was initially added on branch
788 +        new_design.
789 +
790 + 2004-11-09 18:11  tim
791 +
792 +        * src/: UseTheForce/mpiComponentPlan.h, brains/ForceManager.cpp,
793 +        brains/ForceManager.hpp, brains/SimInfo.cpp, brains/SimInfo.hpp,
794 +        brains/Stats.hpp, brains/Thermo.cpp, brains/mpiSimulation.cpp,
795 +        brains/mpiSimulation.hpp, integrators/Integrator.hpp,
796 +        integrators/NVE.cpp, integrators/VelocityVerletIntegrator.cpp,
797 +        integrators/VelocityVerletIntegrator.hpp: adding ForceManager
798 +
799 + 2004-11-09 18:11  tim
800 +
801 +        * src/brains/ForceManager.hpp: file ForceManager.hpp was initially
802 +        added on branch new_design.
803 +
804 + 2004-11-09 18:11  tim
805 +
806 +        * src/integrators/NVE.cpp: file NVE.cpp was initially added on
807 +        branch new_design.
808 +
809 + 2004-11-08 20:08  tim
810 +
811 +        * src/integrators/VelocityVerletIntegrator.hpp: file
812 +        VelocityVerletIntegrator.hpp was initially added on branch
813 +        new_design.
814 +
815 + 2004-11-08 20:08  tim
816 +
817 +        * src/integrators/NVE.hpp: file NVE.hpp was initially added on
818 +        branch new_design.
819 +
820 + 2004-11-08 20:08  tim
821 +
822 +        * src/: brains/Exclude.hpp, brains/Stats.hpp,
823 +        integrators/Integrator.hpp, integrators/NVE.hpp,
824 +        integrators/VelocityVerletIntegrator.hpp, io/StatWriter.cpp,
825 +        utils/TypeContainer.hpp: More to break
826 +
827 + 2004-11-06 00:21  tim
828 +
829 +        * src/utils/TypeContainer.hpp: file TypeContainer.hpp was initially
830 +        added on branch new_design.
831 +
832 + 2004-11-06 00:21  tim
833 +
834 +        * src/: brains/SimCreator.hpp, UseTheForce/ForceField.cpp,
835 +        UseTheForce/ForceField.hpp, io/basic_ifstrstream.hpp,
836 +        utils/TypeContainer.hpp, utils/next_combination.hpp: adding
837 +        ForceField and TypeContainer classes
838 +
839 + 2004-11-05 18:38  tim
840 +
841 +        * src/brains/MoleculeCreator.cpp: file MoleculeCreator.cpp was
842 +        initially added on branch new_design.
843 +
844 + 2004-11-05 18:38  tim
845 +
846 +        * src/brains/MoleculeCreator.hpp: file MoleculeCreator.hpp was
847 +        initially added on branch new_design.
848 +
849 + 2004-11-05 18:38  tim
850 +
851 +        * src/: brains/Exclude.cpp, brains/Exclude.hpp,
852 +        brains/MoleculeCreator.cpp, brains/MoleculeCreator.hpp,
853 +        brains/SimCreator.cpp, brains/SimCreator.hpp, brains/SimInfo.cpp,
854 +        brains/SimInfo.hpp, primitives/Molecule.hpp,
855 +        utils/LocalndexManager.hpp: Fix Exclude class etc.
856 +
857 + 2004-11-05 16:45  chrisfen
858 +
859 +        * src/: applications/dump2Xyz/Dump2XYZ.cpp,
860 +        visitors/AtomVisitor.cpp, visitors/AtomVisitor.hpp: Added the
861 +        linear visitor
862 +
863 + 2004-11-05 16:04  chrisfen
864 +
865 +        * src/UseTheForce/DarkSide/shapes.F90: current status of the
866 +        debugging process
867 +
868 + 2004-11-05 16:04  chrisfen
869 +
870 +        * make/Makefile.in: included visitors and minimizer
871 +
872 + 2004-11-05 16:03  chrisfen
873 +
874 +        * ChangeLog: new changes
875 +
876 + 2004-11-04 21:56  tim
877 +
878 +        * src/: brains/SimCreator.cpp, brains/SimCreator.hpp,
879 +        primitives/Molecule.hpp: Pain......
880 +
881 + 2004-11-04 15:55  tim
882 +
883 +        * ChangeLog, make/Makefile.in, src/brains/SimCreator.cpp,
884 +        src/brains/SimCreator.hpp, src/brains/SimInfo.hpp,
885 +        src/brains/Stats.hpp: time to break SimSetup
886 +
887 + 2004-11-04 15:51  gezelter
888 +
889 +        * src/UseTheForce/: ForceField.cpp, ForceField.hpp: added new
890 +        classes in progress
891 +
892 + 2004-11-04 14:48  tim
893 +
894 +        * src/brains/Stats.cpp: file Stats.cpp was initially added on
895 +        branch new_design.
896 +
897 + 2004-11-04 14:48  tim
898 +
899 +        * src/brains/Stats.hpp: file Stats.hpp was initially added on
900 +        branch new_design.
901 +
902 + 2004-11-04 14:48  tim
903 +
904 +        * src/brains/: SimInfo.cpp, SimInfo.hpp, SimModel.cpp,
905 +        SimModel.hpp, Snapshot.hpp, Stats.cpp, Stats.hpp: adding Stats
906 +        class
907 +
908 + 2004-11-04 11:22  gezelter
909 +
910 +        * src/primitives/: DirectionalAtom.cpp, DirectionalAtom.hpp,
911 +        RigidBody.hpp, StuntDouble.cpp, StuntDouble.hpp: isLinear and
912 +        linearAxis are virtual in StuntDouble, but are implemented by
913 +        DirectionalAtom and RigidBody In StuntDouble, they should return
914 +        false and "-1" but there should be logic to figure them out in the
915 +        other two classes
916 +
917 + 2004-11-04 11:20  gezelter
918 +
919 +        * src/: brains/ForceFields.cpp, integrators/Integrator.cpp: Don't
920 +        remember what I did
921 +
922 + 2004-11-04 11:20  gezelter
923 +
924 +        * src/UseTheForce/DarkSide/shapes.F90: Breaky Breaky
925 +
926 + 2004-11-04 11:20  gezelter
927 +
928 +        * src/UseTheForce/: DUFF.cpp, WATER.cpp, doForces.F90: fixed useXXX
929 +        in the entry_plug so that it only is set if the atoms really are in
930 +        the simulation
931 +
932 + 2004-11-04 11:20  gezelter
933 +
934 +        * samples/water/ssd/ssd.md: testing force fields
935 +
936 + 2004-11-04 11:19  gezelter
937 +
938 +        * samples/shape/linear.in: testing shapes
939 +
940 + 2004-11-03 14:56  tim
941 +
942 +        * src/brains/: SimCreator.cpp, SimCreator.hpp: Adding SimCreator
943 +        class(similar as SimSetup)
944 +
945 + 2004-11-03 14:56  tim
946 +
947 +        * src/brains/SimCreator.hpp: file SimCreator.hpp was initially
948 +        added on branch new_design.
949 +
950 + 2004-11-03 14:56  tim
951 +
952 +        * src/brains/SimCreator.cpp: file SimCreator.cpp was initially
953 +        added on branch new_design.
954 +
955 + 2004-11-03 13:00  tim
956 +
957 +        * src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp,
958 +        UseTheForce/ForceFields.cpp, UseTheForce/LJFF.cpp,
959 +        UseTheForce/Shapes_FF.cpp, UseTheForce/WATER.cpp,
960 +        brains/DataStorage.hpp, primitives/Atom.hpp,
961 +        primitives/DirectionalAtom.hpp, restraints/Restraints.hpp,
962 +        visitors/BaseVisitor.hpp, visitors/ZconsVisitor.cpp: ForceFiled get
963 +        compiled. Still a long way to go ......
964 +
965 + 2004-11-03 11:08  tim
966 +
967 +        * ChangeLog, src/brains/SimInfo.cpp, src/brains/SimInfo.hpp,
968 +        src/constraints/ZConstraint.cpp, src/integrators/NPT.cpp,
969 +        src/integrators/NPTf.cpp, src/integrators/NPTi.cpp,
970 +        src/integrators/NPTxyz.cpp, src/integrators/NVT.cpp,
971 +        src/io/ZConsReader.cpp, src/primitives/Bend.cpp,
972 +        src/primitives/Bond.cpp, src/primitives/GhostBend.cpp,
973 +        src/primitives/Molecule.cpp, src/primitives/Molecule.hpp,
974 +        src/primitives/SRI.hpp, src/primitives/StuntDouble.cpp,
975 +        src/primitives/StuntDouble.hpp, src/primitives/Torsion.cpp,
976 +        src/utils/GenericData.hpp, src/visitors/AtomVisitor.cpp,
977 +        src/visitors/OtherVisitor.cpp, src/visitors/RigidBodyVisitor.cpp,
978 +        src/visitors/ZconsVisitor.cpp, test/utils/Makefile: mess up ......
979 +
980 + 2004-11-02 17:41  tim
981 +
982 +        * src/: brains/Migrator.hpp, brains/SimModel.cpp,
983 +        utils/LocalndexManager.hpp: Adding LocalIndexManager and Migrator.
984 +        Need unit test
985 +
986 + 2004-11-02 17:41  tim
987 +
988 +        * src/utils/LocalndexManager.hpp: file LocalndexManager.hpp was
989 +        initially added on branch new_design.
990 +
991 + 2004-11-02 17:41  tim
992 +
993 +        * src/brains/Migrator.hpp: file Migrator.hpp was initially added on
994 +        branch new_design.
995 +
996 + 2004-11-02 11:59  tim
997 +
998 +        * src/brains/SimModel.cpp: file SimModel.cpp was initially added on
999 +        branch new_design.
1000 +
1001 + 2004-11-02 11:59  tim
1002 +
1003 +        * src/brains/: SimModel.cpp, SimModel.hpp, SimSnapshotManager.cpp,
1004 +        SimSnapshotManager.hpp: SimModel in progress
1005 +
1006 + 2004-11-02 10:28  chrisfen
1007 +
1008 +        * src/: UseTheForce/DarkSide/shapes.F90,
1009 +        primitives/StuntDouble.cpp, primitives/StuntDouble.hpp: Shapes
1010 +        looks like it's working
1011 +
1012 + 2004-11-02 10:27  tim
1013 +
1014 +        * src/utils/MemoryUtils.hpp: adding MemoryUtils which provide some
1015 +        functions for dealing with memory issue
1016 +
1017 + 2004-11-02 10:27  tim
1018 +
1019 +        * src/utils/MemoryUtils.hpp: file MemoryUtils.hpp was initially
1020 +        added on branch new_design.
1021 +
1022 + 2004-11-02 10:23  tim
1023 +
1024 +        * src/: brains/SimModel.hpp, brains/Snapshot.hpp,
1025 +        brains/SnapshotManager.hpp, primitives/Molecule.hpp: adding
1026 +        SimModel(something similar as SimInfo)
1027 +
1028 + 2004-11-01 17:52  tim
1029 +
1030 +        * src/: applications/simpleBuilder/MoLocator.hpp,
1031 +        applications/simpleBuilder/simpleBuilder.cpp,
1032 +        brains/DataStorage.hpp, brains/ForceFields.cpp,
1033 +        brains/Snapshot.hpp, brains/SnapshotManager.hpp, brains/Thermo.cpp,
1034 +        constraints/ZConstraint.cpp, integrators/Integrator.cpp,
1035 +        integrators/NPT.cpp, integrators/NVT.cpp, io/DumpWriter.cpp,
1036 +        math/SquareMatrix3.hpp, math/Vector3.hpp,
1037 +        minimizers/OOPSEMinimizer.cpp, primitives/Bend.hpp,
1038 +        primitives/Bond.hpp, primitives/CutoffGroup.hpp,
1039 +        primitives/Molecule.cpp, primitives/Molecule.hpp,
1040 +        primitives/RigidBody.hpp, primitives/Torsion.hpp,
1041 +        restraints/Restraints.cpp, types/TorsionType.hpp,
1042 +        utils/PropertyMap.hpp, utils/StringTokenizer.hpp,
1043 +        visitors/AtomVisitor.cpp, visitors/BaseVisitor.hpp,
1044 +        visitors/RigidBodyVisitor.cpp: Molecule, Atom, DirectionalAtom,
1045 +        RigidBody and StuntDouble classes get compiled
1046 +
1047 + 2004-11-01 16:40  tim
1048 +
1049 +        * src/primitives/Torsion.hpp: file Torsion.hpp was initially added
1050 +        on branch new_design.
1051 +
1052 + 2004-11-01 16:40  tim
1053 +
1054 +        * src/primitives/Bend.hpp: file Bend.hpp was initially added on
1055 +        branch new_design.
1056 +
1057 + 2004-11-01 16:40  tim
1058 +
1059 +        * src/primitives/Bond.hpp: file Bond.hpp was initially added on
1060 +        branch new_design.
1061 +
1062 + 2004-11-01 16:40  tim
1063 +
1064 +        * src/primitives/: Bend.hpp, Bond.hpp, Torsion.hpp: add initial
1065 +        version of Bond, Bend and Torsion.
1066 +
1067 + 2004-11-01 16:37  tim
1068 +
1069 +        * src/types/BendType.hpp: file BendType.hpp was initially added on
1070 +        branch new_design.
1071 +
1072 + 2004-11-01 16:37  tim
1073 +
1074 +        * src/types/: BendType.hpp, BondType.hpp, TorsionType.hpp: adding
1075 +        BondType, BendType, TorsionType
1076 +
1077 + 2004-11-01 16:37  tim
1078 +
1079 +        * src/types/TorsionType.hpp: file TorsionType.hpp was initially
1080 +        added on branch new_design.
1081 +
1082 + 2004-11-01 16:37  tim
1083 +
1084 +        * src/types/BondType.hpp: file BondType.hpp was initially added on
1085 +        branch new_design.
1086 +
1087 + 2004-11-01 15:15  tim
1088 +
1089 +        * src/primitives/: Atom.cpp, Atom.hpp, Bend.cpp, Bond.cpp,
1090 +        CutoffGroup.hpp, DirectionalAtom.cpp, DirectionalAtom.hpp,
1091 +        GhostBend.cpp, Makefile, Molecule.cpp, Molecule.hpp, RigidBody.cpp,
1092 +        RigidBody.hpp, StuntDouble.cpp, StuntDouble.hpp, Torsion.cpp:
1093 +        break, break and break.....
1094 +
1095 + 2004-11-01 14:57  tim
1096 +
1097 +        * test/brains/: Atom.cpp, DirectioanlAtom.cpp, DirectionalAtom.cpp,
1098 +        DirectionalAtom.hpp, RigidBody.cpp, RigidBody.hpp, StuntDouble.cpp,
1099 +        StuntDouble.hpp: these core classes get compiled
1100 +
1101 + 2004-10-29 17:37  tim
1102 +
1103 +        * test/brains/: Molecule.cpp, Molecule.hpp: more work on Molecule
1104 +        class
1105 +
1106 + 2004-10-29 17:28  chrisfen
1107 +
1108 +        * src/: UseTheForce/DarkSide/atype.F90,
1109 +        UseTheForce/DarkSide/shapes.F90, math/RealSphericalHarmonic.cpp,
1110 +        types/ShapeAtomType.cpp: still debugging
1111 +
1112 + 2004-10-29 17:28  chrisfen
1113 +
1114 +        * src/UseTheForce/: ForceFields.hpp, Shapes_FF.cpp, doForces.F90:
1115 +        shapes rcut calculator added
1116 +
1117 + 2004-10-29 17:27  chrisfen
1118 +
1119 +        * samples/shape/linear.md: shorter run
1120 +
1121 + 2004-10-29 15:54  tim
1122 +
1123 +        * test/brains/: Molecule.cpp, Molecule.hpp: rewrite Molecule class.
1124 +
1125 + 2004-10-29 11:22  tim
1126 +
1127 +        * test/utils/: GenerateCombination.hpp, ReplaceWildCard.hpp,
1128 +        ReplaceWildCardTestCase.cpp, ReplaceWildCardTestCase.hpp: Remove
1129 +        some deprecated files
1130 +
1131 + 2004-10-29 11:20  tim
1132 +
1133 +        * test/brains/: Atom.cpp, Atom.hpp, DirectioanlAtom.cpp,
1134 +        DirectionalAtom.hpp, RigidBody.cpp, RigidBody.hpp, StuntDouble.hpp:
1135 +        More painful reconstruction is coming !!!
1136 +
1137 + 2004-10-28 17:34  tim
1138 +
1139 +        * src/brains/DataStorage.hpp, src/utils/next_combination.hpp,
1140 +        test/brains/DirectioanlAtom.cpp, test/brains/DirectionalAtom.hpp,
1141 +        test/brains/RigidBody.cpp, test/brains/RigidBody.hpp,
1142 +        test/brains/StuntDouble.hpp: More work on StuntDouble, Atom,
1143 +        DirectionalAtom and RigidBody
1144 +
1145 + 2004-10-28 17:26  tim
1146 +
1147 +        * ChangeLog, src/applications/simpleBuilder/BaseLattice.hpp,
1148 +        src/applications/simpleBuilder/MoLocator.cpp,
1149 +        src/applications/simpleBuilder/Vector3d.hpp,
1150 +        src/utils/GenericFactory.hpp, src/utils/next_combination.hpp:
1151 +        remove old Vector3d.hpp from application/simpleBuilder
1152 +
1153 + 2004-10-28 16:42  tim
1154 +
1155 +        * src/utils/next_combination.hpp: Minor change in next_combination
1156 +
1157   2004-10-28 16:28  tim
1158  
1159          * src/utils/next_combination.hpp,

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