1 |
2004-10-25 12:03 tim |
2 |
|
3 |
* ChangeLog, src/utils/GenericFactory.hpp, |
4 |
test/utils/GenericFactoryTestCase.cpp, |
5 |
test/utils/GenericFactoryTestCase.hpp, test/utils/Makefile: adding |
6 |
GenericFactory Test Case. GenericFactory now can bed used to creat |
7 |
ForcefieldFactory and IntegratorFactory etc. |
8 |
|
9 |
2004-10-24 23:08 tim |
10 |
|
11 |
* src/: brains/SimModel.hpp, brains/SimSnapshotManager.cpp, |
12 |
brains/SimSnapshotManager.hpp, brains/Snapshot.hpp, |
13 |
brains/SnapshotManager.hpp, utils/GenericFactory.hpp: more classes |
14 |
get reconstructed |
15 |
|
16 |
2004-10-24 02:55 tim |
17 |
|
18 |
* src/utils/GenericFactory.hpp: GenericFactory pass unit test |
19 |
|
20 |
2004-10-23 18:09 tim |
21 |
|
22 |
* test/brains/: Atom.hpp, DirectionalAtom.hpp, RigidBody.hpp, |
23 |
StuntDouble.cpp, StuntDouble.hpp, Atom.cpp, DirectioanlAtom.cpp, |
24 |
RigidBody.cpp: Refactoring in progress |
25 |
|
26 |
2004-10-22 18:09 tim |
27 |
|
28 |
* ChangeLog, src/brains/Snapshot.hpp, |
29 |
src/brains/SnapshotManager.hpp, src/math/SquareMatrix.hpp, |
30 |
test/brains/SnapshotTestCase.cpp, test/brains/SnapshotTestCase.hpp, |
31 |
test/brains/StuntDouble.hpp: more work in Snapshot |
32 |
|
33 |
2004-10-22 17:59 chrisfen |
34 |
|
35 |
* src/: UseTheForce/LJFF.cpp, |
36 |
UseTheForce/DarkSide/atype_interface.h, types/AtomType.cpp: Dear |
37 |
god! It runs and conserves energy! |
38 |
|
39 |
2004-10-22 17:54 chrisfen |
40 |
|
41 |
* src/types/: AtomType.cpp, AtomType.hpp: strDUP not strCOPY |
42 |
|
43 |
2004-10-22 17:53 chrisfen |
44 |
|
45 |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
46 |
UseTheForce/LJFF.cpp, UseTheForce/Shapes_FF.cpp, |
47 |
UseTheForce/WATER.cpp, UseTheForce/doForces.F90, |
48 |
brains/SimInfo.cpp, brains/SimInfo.hpp: fixey fixey the breakey |
49 |
breakey |
50 |
|
51 |
2004-10-22 17:53 chrisfen |
52 |
|
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* make/Makefile.in: compiler flags |
54 |
|
55 |
2004-10-22 16:20 gezelter |
56 |
|
57 |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
58 |
UseTheForce/LJFF.cpp, UseTheForce/doForces.F90, |
59 |
brains/fSimulation.h, types/AtomType.hpp, |
60 |
types/DirectionalAtomType.hpp: fixey fixey |
61 |
|
62 |
2004-10-22 15:22 gezelter |
63 |
|
64 |
* src/UseTheForce/DarkSide/: LJ.F90, atype.F90, atype_interface.h, |
65 |
charge.F90, charge_interface.h, dipole.F90, dipole_interface.h, |
66 |
lj_interface.h, shapes.F90, simulation.F90: Added un-busticated |
67 |
fortran files and c/Fortran interfaces |
68 |
|
69 |
2004-10-22 15:21 gezelter |
70 |
|
71 |
* src/types/: AtomType.cpp, AtomType.hpp, AtomTypeProperties.h, |
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DirectionalAtomType.hpp, Makefile: More on AtomType and |
73 |
DirectionalAtomType |
74 |
|
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2004-10-22 09:47 gezelter |
76 |
|
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* src/types/AtomType.hpp: Adding AtomType |
78 |
|
79 |
2004-10-21 16:31 tim |
80 |
|
81 |
* ChangeLog, src/brains/Snapshot.hpp, |
82 |
src/brains/SnapshotManager.hpp, src/math/RectMatrix.hpp, |
83 |
src/math/SquareMatrix.hpp, src/math/SquareMatrix3.hpp, |
84 |
src/math/Vector.hpp, src/math/Vector3.hpp, |
85 |
test/math/RectMatrixTestCase.cpp, test/math/VectorTestCase.cpp: |
86 |
Snapshot and SnapshotManager in progress |
87 |
|
88 |
2004-10-21 16:30 tim |
89 |
|
90 |
* test/brains/: BrainsTest.cpp, Makefile, |
91 |
SnapshotManagerTestCase.cpp, SnapshotManagerTestCase.hpp, |
92 |
SnapshotTestCase.cpp, SnapshotTestCase.hpp: adding test case for |
93 |
Snapshot and snapshotManager. |
94 |
|
95 |
2004-10-21 15:15 gezelter |
96 |
|
97 |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
98 |
UseTheForce/ForceFields.cpp, UseTheForce/ForceFields.hpp, |
99 |
UseTheForce/LJFF.cpp, UseTheForce/Shapes_FF.cpp, |
100 |
UseTheForce/WATER.cpp, UseTheForce/doForces.F90, |
101 |
UseTheForce/doForces_interface.h, UseTheForce/fForceField.h, |
102 |
UseTheForce/DarkSide/LJ.F90, UseTheForce/DarkSide/lj_interface.h, |
103 |
brains/SimSetup.cpp, types/AtomTypeProperties.h: Breaky Breaky. |
104 |
Fixey Fixey. |
105 |
|
106 |
2004-10-21 11:32 tim |
107 |
|
108 |
* src/utils/GenericData.cpp, src/utils/Makefile, |
109 |
test/utils/Makefile, test/utils/UtilTest: remove some junk files |
110 |
|
111 |
2004-10-21 11:24 tim |
112 |
|
113 |
* test/utils/GenericData.hpp: remove backup of GenericData.hpp |
114 |
|
115 |
2004-10-21 11:22 tim |
116 |
|
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* ChangeLog, src/brains/SimSetup.cpp, |
118 |
src/constraints/ZConstraint.cpp, src/constraints/ZconsData.hpp, |
119 |
src/integrators/NPT.cpp, src/integrators/NPTf.cpp, |
120 |
src/integrators/NPTi.cpp, src/integrators/NPTxyz.cpp, |
121 |
src/integrators/NVT.cpp, src/io/DumpReader.cpp, |
122 |
src/io/InitializeFromFile.cpp, src/io/ZConsReader.cpp, |
123 |
src/io/ZConsWriter.hpp, src/primitives/StuntDouble.hpp, |
124 |
src/utils/GenericData.cpp, src/utils/GenericData.hpp, |
125 |
src/visitors/AtomData.hpp, src/visitors/AtomVisitor.cpp, |
126 |
src/visitors/AtomVisitor.hpp, src/visitors/CompositeVisitor.cpp, |
127 |
src/visitors/CompositeVisitor.hpp, src/visitors/OtherVisitor.cpp, |
128 |
src/visitors/OtherVisitor.hpp, src/visitors/RigidBodyVisitor.cpp, |
129 |
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
130 |
src/visitors/ZconsVisitor.hpp: replace old GebericData with new |
131 |
GenericData |
132 |
|
133 |
2004-10-21 10:25 chuckv |
134 |
|
135 |
* src/UseTheForce/DarkSide/: LJ.F90, eam.F90: Added newLJtype to lj |
136 |
module. |
137 |
|
138 |
2004-10-21 10:24 chuckv |
139 |
|
140 |
* src/UseTheForce/DarkSide/lj_interface.h: Added interface for |
141 |
fortran lj module. |
142 |
|
143 |
2004-10-20 17:54 tim |
144 |
|
145 |
* ChangeLog, src/utils/PropertyMap.cpp, src/utils/PropertyMap.hpp, |
146 |
test/utils/GenericDataTestCase.cpp, test/utils/Makefile, |
147 |
test/utils/PropertyMapTestCase.cpp, |
148 |
test/utils/PropertyMapTestCase.hpp, test/utils/UtilTest: |
149 |
GenericData and PropertyMap pass unit test. |
150 |
|
151 |
2004-10-20 16:52 gezelter |
152 |
|
153 |
* src/UseTheForce/: DUFF.cpp, WATER.cpp, DarkSide/sticky.F90, |
154 |
DarkSide/sticky_interface.h: fixed a fortran name problem |
155 |
|
156 |
2004-10-20 16:38 tim |
157 |
|
158 |
* test/utils/: GenericData.hpp, GenericDataTestCase.cpp, |
159 |
GenericDataTestCase.hpp, Makefile, PropertyMapTestCase.hpp, |
160 |
UtilTest, UtilTest.cpp: adding generic data test case |
161 |
|
162 |
2004-10-20 16:16 chuckv |
163 |
|
164 |
* configure, ac-tools/aclocal.m4, |
165 |
src/UseTheForce/DarkSide/Makefile, |
166 |
src/UseTheForce/DarkSide/mpiSimulation.F90, |
167 |
src/UseTheForce/DarkSide/mpiSimulation_interface.h, |
168 |
src/UseTheForce/DarkSide/simParallel.F90, |
169 |
src/UseTheForce/DarkSide/simParallel_interface.h, |
170 |
src/brains/mpiSimulation.cpp, src/brains/mpiSimulation.hpp: |
171 |
Fortran/C++ interface de-obfuscation project appears to be |
172 |
complete! Woo hoo! |
173 |
|
174 |
2004-10-20 15:47 chuckv |
175 |
|
176 |
* src/UseTheForce/: fortranWrapDefines.hpp, fortranWrappers.cpp, |
177 |
fortranWrappers.hpp: Fortran/C++ interface de-obfuscation project |
178 |
continues |
179 |
|
180 |
2004-10-20 15:46 chuckv |
181 |
|
182 |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
183 |
UseTheForce/ForceFields.cpp, UseTheForce/ForceFields.hpp, |
184 |
UseTheForce/LJFF.cpp, UseTheForce/Makefile, UseTheForce/WATER.cpp, |
185 |
UseTheForce/doForces_interface.h, |
186 |
UseTheForce/notifyCutoffs_interface.h, UseTheForce/wrappers.F90, |
187 |
UseTheForce/DarkSide/atype_interface.h, |
188 |
UseTheForce/DarkSide/eam_interface.h, |
189 |
UseTheForce/DarkSide/gb_interface.h, |
190 |
UseTheForce/DarkSide/mpiSimulation_interface.h, |
191 |
UseTheForce/DarkSide/shapes_interface.h, |
192 |
UseTheForce/DarkSide/simulation_interface.h, |
193 |
UseTheForce/DarkSide/sticky_interface.h, brains/ForceFields.cpp, |
194 |
brains/SimInfo.cpp, brains/SimInfo.hpp: Fortran/C++ interface |
195 |
de-obfuscation project (It is a very long story) |
196 |
|
197 |
2004-10-20 13:07 tim |
198 |
|
199 |
* ChangeLog, src/math/SquareMatrix.hpp, src/math/SquareMatrix3.hpp, |
200 |
test/math/SquareMatrix3TestCase.cpp, |
201 |
test/math/SquareMatrixTestCase.cpp, |
202 |
test/math/SquareMatrixTestCase.hpp: Math library pass the unit test |
203 |
|
204 |
2004-10-20 00:52 tim |
205 |
|
206 |
* src/brains/: Snapshot.hpp, SnapshotManager.hpp: Snapshot and |
207 |
SnapshotManager in design phase |
208 |
|
209 |
2004-10-19 23:54 gezelter |
210 |
|
211 |
* src/: brains/SimSetup.cpp, utils/StringUtils.cpp: namespace |
212 |
problem prevented linking |
213 |
|
214 |
2004-10-19 23:54 gezelter |
215 |
|
216 |
* src/UseTheForce/Shapes_FF.cpp: fixed include |
217 |
|
218 |
2004-10-19 23:26 gezelter |
219 |
|
220 |
* src/utils/: Makefile, definitions.F90, definitions_module.F90, |
221 |
oopseMPI.F90, oopseMPI_module.F90, status.F90, status_module.F90: |
222 |
more fortran name mangling |
223 |
|
224 |
2004-10-19 23:23 gezelter |
225 |
|
226 |
* src/profiling/timing.F90: yet more fortran renaming |
227 |
|
228 |
2004-10-19 23:19 gezelter |
229 |
|
230 |
* src/UseTheForce/: Makefile, doForces.F90, doForces_interface.h, |
231 |
do_Forces.F90, do_Forces.h, notifyCutoffs.F90, |
232 |
notifyCutoffs_interface.h, notifycutoffs_module_interface.h, |
233 |
wrappers.F90: Fortran name cleanup continues |
234 |
|
235 |
2004-10-19 23:12 gezelter |
236 |
|
237 |
* src/UseTheForce/DarkSide/: atype.F90, simulation.F90: fixing some |
238 |
broken fortran stuff |
239 |
|
240 |
2004-10-19 23:02 gezelter |
241 |
|
242 |
* src/UseTheForce/DarkSide/: LJ.F90, Makefile, atype.F90, |
243 |
atype_interface.h, atype_module.F90, atype_module_interface.h, |
244 |
calc_LJ_FF.F90, calc_charge_charge.F90, calc_dipole_dipole.F90, |
245 |
calc_eam.F90, calc_gb.F90, calc_reaction_field.F90, |
246 |
calc_shapes.F90, calc_sticky_pair.F90, charge.F90, dipole.F90, |
247 |
eam.F90, eam_interface.h, eam_module_inteface.h, gb.F90, |
248 |
gb_interface.h, gb_module_interface.h, mpiSimulation.F90, |
249 |
mpiSimulation_interface.h, mpiSimulation_module.F90, |
250 |
mpisimulation_module_interface.h, reactionField.F90, shapes.F90, |
251 |
shapes_interface.h, shapes_module.h, simulation.F90, |
252 |
simulation_interface.h, simulation_module.F90, |
253 |
simulation_module_interface.h, sticky.F90, sticky_interface.h, |
254 |
sticky_pair_module_interface.h, switch_module.F90, switcheroo.F90: |
255 |
name sanity on the fortran side |
256 |
|
257 |
2004-10-19 19:18 tim |
258 |
|
259 |
* test/math/SquareMatrix3TestCase.hpp: [no log message] |
260 |
|
261 |
2004-10-19 18:01 tim |
262 |
|
263 |
* src/math/RectMatrix.hpp, src/math/SquareMatrix.hpp, |
264 |
src/math/SquareMatrix3.hpp, test/math/SquareMatrix3TestCase.cpp: |
265 |
except diagonalize(), all of functions in math library pass the |
266 |
test |
267 |
|
268 |
2004-10-19 17:43 chuckv |
269 |
|
270 |
* src/UseTheForce/do_Forces.h: Added correct prototypes for |
271 |
C-fortran interface functions. |
272 |
|
273 |
2004-10-19 17:37 chuckv |
274 |
|
275 |
* src/UseTheForce/DarkSide/: atype_module_interface.h, |
276 |
eam_module_inteface.h, gb_module_interface.h, |
277 |
mpisimulation_module_interface.h, simulation_module_interface.h, |
278 |
sticky_pair_module_interface.h: Added correct prototypes for |
279 |
C-fortran interface functions. |
280 |
|
281 |
2004-10-19 16:28 tim |
282 |
|
283 |
* ChangeLog, src/math/Quaternion.hpp, src/math/RectMatrix.hpp, |
284 |
src/math/SquareMatrix.hpp, src/math/Vector.hpp, |
285 |
test/math/QuaternionTestCase.cpp, test/math/QuaternionTestCase.hpp, |
286 |
test/math/RectMatrixTestCase.cpp, |
287 |
test/math/SquareMatrix3TestCase.cpp, test/math/Vector3TestCase.cpp, |
288 |
test/math/Vector3TestCase.hpp, test/math/VectorTestCase.cpp: more |
289 |
bugs get fixed at math library |
290 |
|
291 |
2004-10-19 15:43 chuckv |
292 |
|
293 |
* src/UseTheForce/: DarkSide/atype_module_interface.h, |
294 |
DarkSide/eam_module_inteface.h, DarkSide/gb_module_interface.h, |
295 |
DarkSide/mpisimulation_module_interface.h, |
296 |
DarkSide/simulation_module_interface.h, |
297 |
DarkSide/sticky_pair_module_interface.h, DarkSide/calc_eam.F90, |
298 |
DarkSide/atype_module.F90, DarkSide/calc_gb.F90, |
299 |
DarkSide/calc_sticky_pair.F90, DarkSide/mpiSimulation_module.F90, |
300 |
DarkSide/simulation_module.F90, do_Forces.F90, |
301 |
fortranWrapDefines.hpp, mpiComponentPlan.h, notifyCutoffs.F90, |
302 |
notifycutoffs_module_interface.h: Added new files for fortran |
303 |
interface. |
304 |
|
305 |
2004-10-19 15:43 gezelter |
306 |
|
307 |
* src/UseTheForce/Makefile: regressing |
308 |
|
309 |
2004-10-19 15:40 gezelter |
310 |
|
311 |
* src/: UseTheForce/DarkSide/calc_shapes.F90, |
312 |
UseTheForce/DarkSide/shapes_module.h, utils/StringUtils.cpp: |
313 |
working on shapes for portability |
314 |
|
315 |
2004-10-19 15:40 gezelter |
316 |
|
317 |
* src/UseTheForce/: Makefile, Shapes_FF.cpp: working on shapes |
318 |
|
319 |
2004-10-19 13:21 chrisfen |
320 |
|
321 |
* src/utils/: StringUtils.cpp, StringUtils.hpp: changed around |
322 |
findBegin |
323 |
|
324 |
2004-10-18 23:34 tim |
325 |
|
326 |
* src/math/Vector.hpp, test/math/RectMatrixTestCase.cpp: more bugs |
327 |
are fixed in Vector class |
328 |
|
329 |
2004-10-18 23:28 tim |
330 |
|
331 |
* test/math/: RectMatrixTestCase.cpp, RectMatrixTestCase.hpp: fix |
332 |
some bugs in RectMatrixTestCase |
333 |
|
334 |
2004-10-18 23:21 tim |
335 |
|
336 |
* src/math/Vector.hpp, test/math/RectMatrixTestCase.cpp, |
337 |
test/math/RectMatrixTestCase.hpp, test/math/Vector3TestCase.cpp, |
338 |
test/math/Vector3TestCase.hpp, test/math/VectorTestCase.cpp, |
339 |
test/math/VectorTestCase.hpp: implement more test cases |
340 |
|
341 |
2004-10-18 18:13 tim |
342 |
|
343 |
* ChangeLog, make/Doxyfile, src/math/Matrix3x3d.hpp, |
344 |
src/math/RectMatrix.hpp, src/math/SquareMatrix.hpp, |
345 |
src/math/SquareMatrix3.hpp, src/math/Vector.hpp, |
346 |
src/utils/StringTokenizer.hpp, test/math/Makefile, |
347 |
test/math/VectorTestCase.cpp, test/math/VectorTestCase.hpp: more |
348 |
tests on math library |
349 |
|
350 |
2004-10-18 16:03 tim |
351 |
|
352 |
* test/math/: Makefile, QuaternionTestCase.cpp, |
353 |
QuaternionTestCase.hpp, RectMatrixTestCase.cpp, |
354 |
SquareMatrix3TestCase.cpp, Vector3TestCase.cpp, |
355 |
Vector3TestCase.hpp, VectorTestCase.cpp, VectorTestCase.hpp: adding |
356 |
more testing units |
357 |
|
358 |
2004-10-18 12:07 tim |
359 |
|
360 |
* src/: brains/SimSetup.hpp, io/FileReader.hpp, math/Euler3.cpp, |
361 |
math/Euler3.hpp, math/Quaternion.hpp, math/SquareMatrix3.hpp, |
362 |
math/Vector3.hpp, types/ShapeType.cpp, types/ShapeType.hpp, |
363 |
utils/GenericFactory.hpp: fix some bugs in Quaternion class |
364 |
|
365 |
2004-10-18 11:30 gezelter |
366 |
|
367 |
* src/math/: RealSphericalHarmonic.cpp, RealSphericalHarmonic.hpp: |
368 |
Your basic run of the mill real-valued versions of Y_l^m(\theta, |
369 |
\phi) |
370 |
|
371 |
2004-10-18 11:29 gezelter |
372 |
|
373 |
* src/: math/Makefile, math/Matrix3x3d.hpp, math/Vector3.hpp, |
374 |
types/Makefile, types/ShapeType.cpp, types/ShapeType.hpp, |
375 |
utils/StringUtils.cpp, utils/StringUtils.hpp: Working on getting |
376 |
Shapes into OOPSE |
377 |
|
378 |
2004-10-18 10:21 gezelter |
379 |
|
380 |
* src/types/: ShapeType.cpp, ShapeType.hpp: Added ShapeType |
381 |
|
382 |
2004-10-18 00:23 tim |
383 |
|
384 |
* test/math/VectorTestCase.hpp: adding vector test case |
385 |
|
386 |
2004-10-18 00:23 tim |
387 |
|
388 |
* src/utils/GenericFactory.hpp: adding generic factory and vector |
389 |
test case |
390 |
|
391 |
2004-10-16 20:19 tim |
392 |
|
393 |
* src/math/: Quaternion.hpp, RectMatrix.hpp, SquareMatrix.hpp, |
394 |
SquareMatrix3.hpp, Vector.hpp, Vector3.hpp: math library in |
395 |
progress |
396 |
|
397 |
2004-10-15 20:31 tim |
398 |
|
399 |
* src/math/Quaternion.hpp: add quaternion class |
400 |
|
401 |
2004-10-15 16:11 tim |
402 |
|
403 |
* test/io/: DUFF.frc, IfstrstreamTestCase.cpp, |
404 |
IfstrstreamTestCase.hpp: adding test file |
405 |
|
406 |
2004-10-15 16:10 tim |
407 |
|
408 |
* src/io/basic_ifstrstream.hpp: fix a bunch of bugs |
409 |
|
410 |
2004-10-15 15:42 tim |
411 |
|
412 |
* src/io/basic_ifstrstream.hpp: change const_cast to statc_const |
413 |
|
414 |
2004-10-15 15:35 tim |
415 |
|
416 |
* src/io/basic_ifstrstream.hpp: fix a bug in basic_ifstrstream.hpp |
417 |
|
418 |
2004-10-15 15:34 tim |
419 |
|
420 |
* test/io/: IfstrstreamTestCase.cpp, Makefile: forget to use |
421 |
namespace oopse |
422 |
|
423 |
2004-10-15 14:38 chuckv |
424 |
|
425 |
* configure, ac-tools/aclocal.m4: Changed optimization flags for |
426 |
XLF and XLC. |
427 |
|
428 |
2004-10-15 13:28 tim |
429 |
|
430 |
* test/io/: IfstrstreamTestCase.cpp, IfstrstreamTestCase.hpp: |
431 |
adding ifstrstream test case |
432 |
|
433 |
2004-10-15 13:20 tim |
434 |
|
435 |
* src/io/basic_ifstrstream.hpp: fix include |
436 |
|
437 |
2004-10-15 13:18 tim |
438 |
|
439 |
* src/math/SquareMatrix.hpp: fix incompatible declaration in jacobi |
440 |
|
441 |
2004-10-15 13:17 tim |
442 |
|
443 |
* test/math/: Makefile, RectMatrixTestCase.cpp: adding Makefile |
444 |
|
445 |
2004-10-15 13:16 tim |
446 |
|
447 |
* test/io/: Makefile, ifstrstreamTestCase.cpp, |
448 |
ifstrstreamTestCase.hpp: adding test case for ifstrstream |
449 |
|
450 |
2004-10-15 10:37 tim |
451 |
|
452 |
* test/io/: IOTest.cpp, ifstrstreamTestCase.cpp, |
453 |
ifstrstreamTestCase.hpp: add ifstrstreamTestCase |
454 |
|
455 |
2004-10-15 10:20 tim |
456 |
|
457 |
* src/io/basic_ifstrstream.hpp: add checkFilename Option |
458 |
|
459 |
2004-10-15 10:19 tim |
460 |
|
461 |
* test/math/: RectMatrixTestCase.cpp, RectMatrixTestCase.hpp, |
462 |
SquareMatrixTestCase.cpp, SquareMatrixTestCase.hpp: add |
463 |
SquareMatrixTestCase class |
464 |
|
465 |
2004-10-15 02:52 tim |
466 |
|
467 |
* src/io/basic_ifstrstream.hpp: adding basic_ifstrstream |
468 |
|
469 |
2004-10-14 18:28 tim |
470 |
|
471 |
* src/math/: RectMatrix.hpp, SquareMatrix.hpp, SquareMatrix3.hpp, |
472 |
Vector.hpp: math library in progress |
473 |
|
474 |
2004-10-14 18:27 tim |
475 |
|
476 |
* src/io/FileReader.hpp: FileReader in progress |
477 |
|
478 |
2004-10-13 18:53 tim |
479 |
|
480 |
* src/math/: RectMatrix.hpp, SquareMatrix.hpp: Matrix in progress, |
481 |
test in isOrthogonal of SquareMatrix is failed by some reasons |
482 |
|
483 |
2004-10-13 17:28 tim |
484 |
|
485 |
* src/utils/: PropertyMap.cpp, PropertyMap.hpp: adding PropertyMap |
486 |
class |
487 |
|
488 |
2004-10-13 17:27 tim |
489 |
|
490 |
* test/math/: MainTest.cpp, RectMatrixTestCase.cpp, |
491 |
RectMatrixTestCase.hpp: adding testing unit |
492 |
|
493 |
2004-10-13 17:24 tim |
494 |
|
495 |
* src/math/: RectMatrix.hpp, Vector.hpp: adding RectMatrix |
496 |
|
497 |
2004-10-13 01:51 tim |
498 |
|
499 |
* src/math/: SquareMatrix.hpp, SquareMatrix3.hpp, Vector.hpp, |
500 |
Vector3.hpp: refactory vector and matrix classes |
501 |
|
502 |
2004-10-13 01:50 tim |
503 |
|
504 |
* src/math/Vector3d.hpp: Remove some Makefile.in |
505 |
|
506 |
2004-10-12 18:57 tim |
507 |
|
508 |
* src/math/: Matrix3x3d.hpp, Vector3d.hpp: add Vector3d.hpp and |
509 |
Matrix3x3d.hpp |
510 |
|
511 |
2004-10-12 14:08 tim |
512 |
|
513 |
* doc/: cppstyle.html, style.css: adding c++ coding style |
514 |
|
515 |
2004-10-11 17:15 tim |
516 |
|
517 |
* src/: constraints/AbstractClasses.hpp, |
518 |
integrators/AbstractClasses.hpp, primitives/AbstractClasses.hpp: |
519 |
change #include "mpi.h" to #include <mpi.h> in AbstractClasses.hpp |
520 |
|
521 |
2004-10-11 16:54 tim |
522 |
|
523 |
* scripts/filepp: fix a bug in filepp |
524 |
|
525 |
2004-10-11 16:13 tim |
526 |
|
527 |
* make/Makefile.in: using filepp to generate dependencies instead |
528 |
of compilers |
529 |
|
530 |
2004-10-11 16:10 tim |
531 |
|
532 |
* scripts/filepp: filepp can be used to generate dependencies for |
533 |
c/c++ now |
534 |
|
535 |
2004-10-11 13:40 tim |
536 |
|
537 |
* make/Makefile.in: remove -module from F90Options |
538 |
|
539 |
2004-10-11 13:01 tim |
540 |
|
541 |
* make/Makefile.in: adding rules to move fortran 90 module to |
542 |
target directory |
543 |
|
544 |
2004-10-11 10:43 gezelter |
545 |
|
546 |
* make/Makefile.in: fixed makefile.in |
547 |
|
548 |
2004-10-11 09:51 tim |
549 |
|
550 |
* scripts/filepp: remove "use bytes" which causes problem in sgi |
551 |
machine |
552 |
|
553 |
2004-10-11 09:26 tim |
554 |
|
555 |
* forceFields/Makefile: add Makefile |
556 |
|
557 |
2004-10-11 09:23 tim |
558 |
|
559 |
* samples/: water/dimer/Makefile, water/spce/Makefile, |
560 |
water/ssd/Makefile, water/ssde/Makefile, water/tip3p_ice/Makefile, |
561 |
water/tip4p/Makefile, zcons/Makefile: fix Makefile under water |
562 |
directory |
563 |
|
564 |
2004-10-11 09:23 tim |
565 |
|
566 |
* samples/argon/Makefile: remove argon.dump and argon.eor from |
567 |
Makefile |
568 |
|
569 |
2004-10-09 01:01 tim |
570 |
|
571 |
* samples/: alkane/Makefile.in, argon/Makefile.in, |
572 |
lipid/Makefile.in, metals/Makefile.in, minimizer/Makefile.in: |
573 |
Remove some Makefile.in |
574 |
|
575 |
2004-10-08 18:15 tim |
576 |
|
577 |
* make/Makefile.in: [no log message] |
578 |
|
579 |
2004-10-08 17:51 tim |
580 |
|
581 |
* make/Makefile.in: fix make install |
582 |
|
583 |
2004-10-08 17:10 tim |
584 |
|
585 |
* make/Makefile.in: adding make install |
586 |
|
587 |
2004-10-08 17:04 tim |
588 |
|
589 |
* samples/: alkane/Makefile, argon/Makefile, lipid/Makefile, |
590 |
metals/Makefile, minimizer/Makefile, water/Makefile.in, |
591 |
water/dimer/Makefile, water/dimer/Makefile.in, water/spce/Makefile, |
592 |
water/spce/Makefile.in, water/ssd/Makefile, water/ssd/Makefile.in, |
593 |
water/ssde/Makefile, water/ssde/Makefile.in, |
594 |
water/tip3p_ice/Makefile, water/tip3p_ice/Makefile.in, |
595 |
water/tip4p/Makefile, water/tip4p/Makefile.in, zcons/Makefile, |
596 |
zcons/Makefile.in: add Makefile to sample directory |
597 |
|
598 |
2004-10-06 18:03 gezelter |
599 |
|
600 |
* src/utils/: getopt.c, getopt1.c, gnugetopt.h: moved the getopt |
601 |
stuff |
602 |
|
603 |
2004-10-06 18:03 gezelter |
604 |
|
605 |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
606 |
make/Doxyfile, src/applications/getopt.c, |
607 |
src/applications/getopt1.c, src/applications/gnugetopt.h: more |
608 |
build fixes |
609 |
|
610 |
2004-10-06 17:20 tim |
611 |
|
612 |
* make/: Doxyfile, Makefile.in: adding doxygen configuration file |
613 |
|
614 |
2004-10-06 17:19 tim |
615 |
|
616 |
* scripts/filepp: filepp can handle different fortran module case |
617 |
and suffix |
618 |
|
619 |
2004-10-06 16:27 gezelter |
620 |
|
621 |
* src/restraints/Restraints.cpp: Chris doesn't know about the |
622 |
OOPSE-2.0 directory structure yet |
623 |
|
624 |
2004-10-06 16:27 gezelter |
625 |
|
626 |
* ChangeLog: Yeah yeah, we'lll get around to it later |
627 |
|
628 |
2004-10-06 16:22 gezelter |
629 |
|
630 |
* configure, ac-tools/configure.in, ac-tools/fortran90.m4, |
631 |
make/Makefile.in: cleaning up build process |
632 |
|
633 |
2004-10-06 15:01 chrisfen |
634 |
|
635 |
* src/restraints/Restraints.cpp: made the file reading in |
636 |
restraints more intelligent - no longer gives uninformative seg |
637 |
faults |
638 |
|
639 |
2004-10-06 14:55 gezelter |
640 |
|
641 |
* src/applications/simpleBuilder/Make.ftemp.old: cleaning up |
642 |
|
643 |
2004-10-06 14:51 gezelter |
644 |
|
645 |
* LICENSE, MPIobj/dummy, make/Makefile, obj/dummy, |
646 |
scripts/cleanSrc, src/brains/Makedepend: Cleaning up a bit |
647 |
|
648 |
2004-10-06 13:53 tim |
649 |
|
650 |
* make/: Makefile, Makefile.in: fix make statistics |
651 |
|
652 |
2004-10-06 13:18 tim |
653 |
|
654 |
* make/: Makefile, Makefile.in: adding GNU make functions to |
655 |
combine all of the static libraries to a big library |
656 |
|
657 |
2004-10-05 17:57 tim |
658 |
|
659 |
* make/: Makefile, Makefile.in: adding shared library flag |
660 |
|
661 |
2004-10-05 14:37 tim |
662 |
|
663 |
* src/: Makefile, UseTheForce/Makefile, |
664 |
UseTheForce/mpiSimulation_module.F90, |
665 |
UseTheForce/DarkSide/Makefile, |
666 |
UseTheForce/DarkSide/mpiSimulation_module.F90, math/Makefile: move |
667 |
mpiSimulation_module to DarkSide |
668 |
|
669 |
2004-10-05 14:35 tim |
670 |
|
671 |
* make/: Makefile, Makefile.in: building MPI version;using static |
672 |
library instead of shared library |
673 |
|
674 |
2004-10-05 09:14 tim |
675 |
|
676 |
* make/: Makefile, Makefile.in: pass __FORTRAN90 instead of __F90 |
677 |
to filepp |
678 |
|
679 |
2004-10-04 15:56 tim |
680 |
|
681 |
* make/: Makefile, Makefile.in: add make cvslog |
682 |
|
683 |
2004-10-04 11:24 gezelter |
684 |
|
685 |
* make/: Makefile, Makefile.in: more work on the parallel build |
686 |
|
687 |
2004-10-04 11:06 gezelter |
688 |
|
689 |
* make/: Makefile, Makefile.in: changes to backport declare flags |
690 |
|
691 |
2004-10-04 10:27 gezelter |
692 |
|
693 |
* src/UseTheForce/: ForceFields.hpp, Shapes_FF.cpp, |
694 |
DarkSide/Makefile, DarkSide/calc_shapes.F90: Started work merging |
695 |
shapes |
696 |
|
697 |
2004-10-01 23:40 tim |
698 |
|
699 |
* scripts/: filepp, sfmakedepend: remove sfmakedepend from cvs tree |
700 |
|
701 |
2004-10-01 23:22 tim |
702 |
|
703 |
* make/: Makefile, Makefile.in: add oopse_ as library prefix |
704 |
|
705 |
2004-10-01 16:59 tim |
706 |
|
707 |
* make/: Makefile, Makefile.in: fix a space trimming bug in filepp |
708 |
|
709 |
2004-10-01 16:22 gezelter |
710 |
|
711 |
* Makefile, ac-tools/aclocal.m4, make/Makefile, make/Makefile.in: A |
712 |
few minor build changes |
713 |
|
714 |
2004-10-01 16:11 tim |
715 |
|
716 |
* scripts/filepp: adding fortran90 make dependency tool |
717 |
|
718 |
2004-09-30 10:41 tim |
719 |
|
720 |
* make/: Makefile, Makefile.in: make clean is smart enough to only |
721 |
remove object files belong to current package. turn off silent |
722 |
mode |
723 |
|
724 |
2004-09-29 16:55 tim |
725 |
|
726 |
* src/: Makefile, UseTheForce/Makefile, |
727 |
UseTheForce/DarkSide/Makefile, applications/dump2Xyz/Makefile, |
728 |
applications/oopse/Makefile, applications/simpleBuilder/Makefile, |
729 |
brains/Makedepend, brains/Makefile, constraints/Makefile, |
730 |
integrators/Makefile, io/Makefile, math/Makefile, |
731 |
minimizers/Makefile, primitives/Makefile, profiling/Makefile, |
732 |
restraints/Makefile, types/Makefile, utils/Makefile, |
733 |
visitors/Makefile: define DEV_ROOT as relative path |
734 |
|
735 |
2004-09-29 16:54 tim |
736 |
|
737 |
* make/: Makefile, Makefile.in: get the relative path by shell |
738 |
script |
739 |
|
740 |
2004-09-29 16:32 tim |
741 |
|
742 |
* make/Makefile: eliminate DEV_ROOT by relative path |
743 |
|
744 |
2004-09-29 13:37 tim |
745 |
|
746 |
* make/Makefile.in: add PackageLibs; fix dependency rule |
747 |
|
748 |
2004-09-29 12:57 gezelter |
749 |
|
750 |
* configure, ac-tools/configure.in: updates |
751 |
|
752 |
2004-09-29 12:56 gezelter |
753 |
|
754 |
* make/: Make.conf.in, Makefile.in: Working on make stuff |
755 |
|
756 |
2004-09-29 12:46 tim |
757 |
|
758 |
* Makefile: If makefile does not exist, print error message |
759 |
|
760 |
2004-09-29 12:12 tim |
761 |
|
762 |
* make/: Make.conf.in, Makefile: fix dependencies rule |
763 |
|
764 |
2004-09-29 10:58 gezelter |
765 |
|
766 |
* Makefile, make/Makefile: still working on build process |
767 |
|
768 |
2004-09-29 10:00 tim |
769 |
|
770 |
* make/Makefile: add print statment to rules |
771 |
|
772 |
2004-09-29 09:59 tim |
773 |
|
774 |
* src/: UseTheForce/Makefile, UseTheForce/DarkSide/Makefile, |
775 |
applications/dump2Xyz/Makefile, applications/oopse/Makefile, |
776 |
applications/simpleBuilder/Makefile, brains/Makefile, |
777 |
constraints/Makefile, integrators/Makefile, io/Makefile, |
778 |
math/Makefile, minimizers/Makefile, primitives/Makefile, |
779 |
profiling/Makefile, restraints/Makefile, types/Makefile, |
780 |
utils/Makefile, visitors/Makefile: change Makefile to relative path |
781 |
|
782 |
2004-09-28 21:55 tim |
783 |
|
784 |
* src/utils/: StringUtils.c, StringUtils.h: remove StringUtils.c |
785 |
which cause headache in bulding libutils |
786 |
|
787 |
2004-09-28 18:24 tim |
788 |
|
789 |
* src/applications/: BaseLattice.cpp, BaseLattice.hpp, |
790 |
Dump2XYZ.cpp, Dump2XYZ.ggo, Dump2XYZCmd.c, Dump2XYZCmd.h, |
791 |
Lattice.cpp, Lattice.hpp, LatticeCreator.cpp, LatticeCreator.hpp, |
792 |
LatticeFactory.cpp, LatticeFactory.hpp, MoLocator.cpp, |
793 |
MoLocator.hpp, Vector3d.hpp, cmdline.c, cmdline.h, nanoBuilder.cpp, |
794 |
nanoBuilder.hpp, oopse.cpp, simpleBuilder.cpp, simpleBuilder.ggo, |
795 |
simpleBuilderCmd.c, simpleBuilderCmd.h, dump2Xyz/Dump2XYZ.cpp, |
796 |
dump2Xyz/Dump2XYZ.ggo, dump2Xyz/Dump2XYZCmd.c, |
797 |
dump2Xyz/Dump2XYZCmd.h, dump2Xyz/Makefile, oopse/Makefile, |
798 |
oopse/oopse.cpp, simpleBuilder/BaseLattice.cpp, |
799 |
simpleBuilder/BaseLattice.hpp, simpleBuilder/Lattice.cpp, |
800 |
simpleBuilder/Lattice.hpp, simpleBuilder/LatticeCreator.cpp, |
801 |
simpleBuilder/LatticeCreator.hpp, simpleBuilder/LatticeFactory.cpp, |
802 |
simpleBuilder/LatticeFactory.hpp, simpleBuilder/Make.ftemp.old, |
803 |
simpleBuilder/Makefile, simpleBuilder/MoLocator.cpp, |
804 |
simpleBuilder/MoLocator.hpp, simpleBuilder/Vector3d.hpp, |
805 |
simpleBuilder/simpleBuilder.cpp, simpleBuilder/simpleBuilder.ggo, |
806 |
simpleBuilder/simpleBuilderCmd.c, simpleBuilder/simpleBuilderCmd.h: |
807 |
change directory structure of application. Every executable file is |
808 |
replaced in seperate directory |
809 |
|
810 |
2004-09-28 17:15 gezelter |
811 |
|
812 |
* lib/dummy: Keep that lib around, please. |
813 |
|
814 |
2004-09-28 17:14 gezelter |
815 |
|
816 |
* Makefile, configure, ac-tools/configure.in, make/Make.conf.in: |
817 |
starting a configure version |
818 |
|
819 |
2004-09-28 16:08 tim |
820 |
|
821 |
* src/: UseTheForce/Makefile, UseTheForce/notifyCutoffs.F90, |
822 |
UseTheForce/DarkSide/Makefile, |
823 |
UseTheForce/DarkSide/notifyCutoffs.F90, |
824 |
UseTheForce/DarkSide/simulation_module.F90, brains/Makedepend, |
825 |
brains/Makefile, brains/simulation_module.F90: move fortran files |
826 |
around to solve dependency problem |
827 |
|
828 |
2004-09-28 15:43 tim |
829 |
|
830 |
* Makefile, src/UseTheForce/ForceFields.hpp, |
831 |
src/UseTheForce/Makefile, src/applications/BaseLattice.hpp, |
832 |
src/applications/Makedepend, src/applications/Makefile, |
833 |
src/brains/Makedepend, src/brains/simulation_module.F90, |
834 |
src/integrators/AllIntegrator.hpp, src/math/Euler3.cpp, |
835 |
src/math/Makefile, src/minimizers/OOPSEMinimizer.cpp, |
836 |
src/utils/Makefile: [no log message] |
837 |
|
838 |
2004-09-28 15:41 tim |
839 |
|
840 |
* make/Makefile, scripts/sfmakedepend: fix fortran dependency |
841 |
problem |
842 |
|
843 |
2004-09-28 11:13 tim |
844 |
|
845 |
* make/Makefile, src/io/BASSlex.l, src/io/BASSyacc.y, |
846 |
src/io/Makefile: add yacc and lex rules |
847 |
|
848 |
2004-09-27 15:24 tim |
849 |
|
850 |
* make/Makefile: adding include path to F90Options |
851 |
|
852 |
2004-09-27 15:13 tim |
853 |
|
854 |
* make/Makefile: change suffix from .cc to .cpp |
855 |
|
856 |
2004-09-24 11:27 tim |
857 |
|
858 |
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
859 |
UseTheForce/ForceFields.cpp, UseTheForce/ForceFields.hpp, |
860 |
UseTheForce/LJFF.cpp, UseTheForce/WATER.cpp, |
861 |
UseTheForce/do_Forces.F90, UseTheForce/fortranWrapDefines.hpp, |
862 |
UseTheForce/fortranWrappers.cpp, UseTheForce/fortranWrappers.hpp, |
863 |
UseTheForce/mpiForceField.c, UseTheForce/mpiSimulation_module.F90, |
864 |
UseTheForce/DarkSide/calc_LJ_FF.F90, |
865 |
UseTheForce/DarkSide/notifyCutoffs.F90, |
866 |
UseTheForce/DarkSide/switch_module.F90, |
867 |
applications/BaseLattice.cpp, applications/Dump2XYZ.cpp, |
868 |
applications/Dump2XYZCmd.c, applications/Lattice.cpp, |
869 |
applications/Lattice.hpp, applications/LatticeCreator.cpp, |
870 |
applications/LatticeCreator.hpp, applications/LatticeFactory.cpp, |
871 |
applications/MoLocator.cpp, applications/MoLocator.hpp, |
872 |
applications/cmdline.c, applications/nanoBuilder.cpp, |
873 |
applications/oopse.cpp, applications/simpleBuilder.cpp, |
874 |
applications/simpleBuilderCmd.c, brains/Exclude.cpp, |
875 |
brains/ForceFields.cpp, brains/SimInfo.cpp, brains/SimInfo.hpp, |
876 |
brains/SimSetup.cpp, brains/SimSetup.hpp, brains/SimState.cpp, |
877 |
brains/SkipList.cpp, brains/Thermo.cpp, brains/Thermo.hpp, |
878 |
brains/mpiSimulation.cpp, brains/mpiSimulation.hpp, |
879 |
constraints/AbstractClasses.hpp, constraints/ZConstraint.cpp, |
880 |
integrators/AbstractClasses.hpp, integrators/Integrator.cpp, |
881 |
integrators/Integrator.hpp, integrators/NPT.cpp, |
882 |
integrators/NPTf.cpp, integrators/NPTi.cpp, integrators/NPTxyz.cpp, |
883 |
integrators/NVT.cpp, io/BASS_interface.cpp, io/BASS_parse.c, |
884 |
io/DumpReader.cpp, io/DumpWriter.cpp, io/Globals.cpp, |
885 |
io/Globals.hpp, io/InitializeFromFile.cpp, io/LinkedAssign.cpp, |
886 |
io/LinkedCommand.cpp, io/ReadWrite.hpp, io/StatWriter.cpp, |
887 |
io/ZConsReader.cpp, io/ZConsReader.hpp, io/ZConsWriter.cpp, |
888 |
io/ZConsWriter.hpp, io/interface.c, io/make_nodes.c, |
889 |
io/make_nodes.h, io/mpiBASS.c, io/mpiBASS.h, io/parse_interface.h, |
890 |
io/parse_tree.c, io/parse_tree.h, math/Euler3.cpp, math/MatVec3.c, |
891 |
math/MatVec3.h, math/randomSPRNG.cpp, |
892 |
minimizers/CGFamilyMinimizer.cpp, minimizers/OOPSEMinimizer.cpp, |
893 |
minimizers/OOPSEMinimizer.hpp, minimizers/PRCG.cpp, |
894 |
minimizers/SDMinimizer.cpp, primitives/AbstractClasses.hpp, |
895 |
primitives/Atom.cpp, primitives/Atom.hpp, primitives/Bend.cpp, |
896 |
primitives/BendExtensions.cpp, primitives/Bond.cpp, |
897 |
primitives/BondExtensions.cpp, primitives/CutoffGroup.hpp, |
898 |
primitives/DirectionalAtom.cpp, primitives/DirectionalAtom.hpp, |
899 |
primitives/GhostBend.cpp, primitives/Molecule.cpp, |
900 |
primitives/Molecule.hpp, primitives/RigidBody.cpp, |
901 |
primitives/RigidBody.hpp, primitives/SRI.hpp, |
902 |
primitives/StuntDouble.cpp, primitives/StuntDouble.hpp, |
903 |
primitives/Torsion.cpp, primitives/TorsionExtensions.cpp, |
904 |
profiling/mdProfile.cpp, restraints/Restraints.cpp, |
905 |
restraints/Restraints.hpp, types/AtomStamp.cpp, |
906 |
types/AtomStamp.hpp, types/BendStamp.cpp, types/BendStamp.hpp, |
907 |
types/BondStamp.cpp, types/BondStamp.hpp, types/Component.cpp, |
908 |
types/CutoffGroupStamp.cpp, types/CutoffGroupStamp.hpp, |
909 |
types/MakeStamps.cpp, types/MakeStamps.hpp, |
910 |
types/MoleculeStamp.cpp, types/MoleculeStamp.hpp, |
911 |
types/RigidBodyStamp.cpp, types/RigidBodyStamp.hpp, |
912 |
types/TorsionStamp.cpp, types/TorsionStamp.hpp, |
913 |
types/ZconStamp.cpp, types/ZconStamp.hpp, utils/GenericData.cpp, |
914 |
utils/StreamTokenizer.cpp, utils/StringUtils.c, |
915 |
utils/StringUtils.cpp, utils/Utility.cpp, utils/fError.c, |
916 |
utils/simError.c, visitors/AtomVisitor.cpp, |
917 |
visitors/AtomVisitor.hpp, visitors/CompositeVisitor.cpp, |
918 |
visitors/CompositeVisitor.hpp, visitors/OtherVisitor.cpp, |
919 |
visitors/OtherVisitor.hpp, visitors/RigidBodyVisitor.cpp, |
920 |
visitors/RigidBodyVisitor.hpp, visitors/ZconsVisitor.cpp, |
921 |
visitors/ZconsVisitor.hpp: change the #include in source files |
922 |
|
923 |
2004-09-23 23:16 gezelter |
924 |
|
925 |
* AUTHORS, ChangeLog, LICENSE, Makefile, README, configure, |
926 |
src/Makefile, src/config.h.in, src/constraints/AbstractClasses.hpp, |
927 |
src/constraints/Makefile, src/constraints/ZConstraint.cpp, |
928 |
src/UseTheForce/DUFF.cpp, src/UseTheForce/EAM_FF.cpp, |
929 |
src/UseTheForce/ForceFields.cpp, src/UseTheForce/ForceFields.hpp, |
930 |
src/UseTheForce/LJFF.cpp, src/UseTheForce/Makefile, |
931 |
src/UseTheForce/WATER.cpp, src/UseTheForce/do_Forces.F90, |
932 |
src/UseTheForce/fForceField.h, |
933 |
src/UseTheForce/fSwitchingFunction.h, |
934 |
src/UseTheForce/fortranWrapDefines.hpp, |
935 |
src/UseTheForce/fortranWrappers.cpp, |
936 |
src/UseTheForce/fortranWrappers.hpp, |
937 |
src/UseTheForce/mpiComponentPlan.h, |
938 |
src/UseTheForce/mpiForceField.c, src/UseTheForce/mpiForceField.h, |
939 |
src/UseTheForce/mpiSimulation_module.F90, |
940 |
src/UseTheForce/wrappers.F90, src/UseTheForce/DarkSide/Makefile, |
941 |
src/UseTheForce/DarkSide/atype_module.F90, |
942 |
src/UseTheForce/DarkSide/calc_LJ_FF.F90, |
943 |
src/UseTheForce/DarkSide/calc_charge_charge.F90, |
944 |
src/UseTheForce/DarkSide/calc_dipole_dipole.F90, |
945 |
src/UseTheForce/DarkSide/calc_eam.F90, |
946 |
src/UseTheForce/DarkSide/calc_gb.F90, |
947 |
src/UseTheForce/DarkSide/calc_reaction_field.F90, |
948 |
src/UseTheForce/DarkSide/calc_sticky_pair.F90, |
949 |
src/UseTheForce/DarkSide/force_globals.F90, |
950 |
src/UseTheForce/DarkSide/neighborLists.F90, |
951 |
src/UseTheForce/DarkSide/notifyCutoffs.F90, |
952 |
src/UseTheForce/DarkSide/switch_module.F90, |
953 |
src/io/BASS_interface.h, src/io/BASS_parse.c, src/io/BASS_parse.h, |
954 |
src/io/BASSlex.l, src/io/BASSyacc.y, src/io/DumpReader.cpp, |
955 |
src/io/DumpWriter.cpp, src/io/Globals.cpp, |
956 |
src/io/InitializeFromFile.cpp, src/io/LinkedAssign.hpp, |
957 |
src/io/LinkedCommand.cpp, src/io/LinkedCommand.hpp, |
958 |
src/io/Makefile, src/io/ReadWrite.hpp, src/io/StatWriter.cpp, |
959 |
src/io/ZConsReader.hpp, src/io/ZConsWriter.cpp, |
960 |
src/io/ZConsWriter.hpp, src/io/interface.c, src/io/make_nodes.c, |
961 |
src/io/make_nodes.h, src/io/mpiBASS.c, src/io/mpiBASS.h, |
962 |
src/io/node_list.h, src/io/parse_interface.h, src/io/parse_me.h, |
963 |
src/io/parse_tree.c, src/io/parse_tree.h, src/types/AtomStamp.cpp, |
964 |
src/types/AtomStamp.hpp, src/types/BendStamp.cpp, |
965 |
src/types/BendStamp.hpp, src/types/BondStamp.cpp, |
966 |
src/types/BondStamp.hpp, src/types/Component.cpp, |
967 |
src/types/Component.hpp, src/types/CutoffGroupStamp.cpp, |
968 |
src/types/CutoffGroupStamp.hpp, src/types/MakeStamps.cpp, |
969 |
src/types/MakeStamps.hpp, src/types/Makefile, |
970 |
src/types/MoleculeStamp.cpp, src/types/MoleculeStamp.hpp, |
971 |
src/types/RigidBodyStamp.cpp, src/types/RigidBodyStamp.hpp, |
972 |
src/types/TorsionStamp.cpp, src/types/TorsionStamp.hpp, |
973 |
src/types/ZconStamp.cpp, src/types/ZconStamp.hpp, |
974 |
src/applications/simpleBuilderCmd.h, src/brains/Exclude.cpp, |
975 |
src/brains/Exclude.hpp, src/brains/ForceFields.cpp, |
976 |
src/brains/Makedepend, src/brains/Makefile, src/brains/SimInfo.cpp, |
977 |
src/brains/SimInfo.hpp, src/brains/SimSetup.cpp, |
978 |
src/brains/SimSetup.hpp, src/brains/SimState.cpp, |
979 |
src/brains/SimState.hpp, src/brains/SkipList.cpp, |
980 |
src/brains/SkipList.hpp, src/brains/Thermo.cpp, |
981 |
src/brains/Thermo.hpp, src/brains/fSimulation.h, |
982 |
src/brains/mpiSimulation.cpp, src/brains/mpiSimulation.hpp, |
983 |
src/brains/simulation_module.F90, src/io/BASS_interface.cpp, |
984 |
src/io/Globals.hpp, src/io/LinkedAssign.cpp, |
985 |
src/io/ZConsReader.cpp, src/math/Euler3.cpp, src/math/Euler3.hpp, |
986 |
src/math/Makefile, src/math/MatVec3.c, src/math/MatVec3.h, |
987 |
src/math/mt19937ar.c, src/math/randomSPRNG.cpp, |
988 |
src/math/randomSPRNG.hpp, src/minimizers/CGFamilyMinimizer.cpp, |
989 |
src/minimizers/Makefile, src/minimizers/MinimizerParameterSet.hpp, |
990 |
src/minimizers/OOPSEMinimizer.cpp, |
991 |
src/minimizers/OOPSEMinimizer.hpp, src/minimizers/PRCG.cpp, |
992 |
src/minimizers/SDMinimizer.cpp, src/primitives/AbstractClasses.hpp, |
993 |
src/primitives/Atom.cpp, src/primitives/Atom.hpp, |
994 |
src/primitives/Bend.cpp, src/primitives/BendExtensions.cpp, |
995 |
src/primitives/Bond.cpp, src/primitives/BondExtensions.cpp, |
996 |
src/primitives/CutoffGroup.hpp, src/primitives/DirectionalAtom.cpp, |
997 |
src/primitives/DirectionalAtom.hpp, src/primitives/GhostBend.cpp, |
998 |
src/primitives/Makefile, src/primitives/Molecule.cpp, |
999 |
src/primitives/Molecule.hpp, src/primitives/RigidBody.cpp, |
1000 |
src/primitives/RigidBody.hpp, src/primitives/SRI.hpp, |
1001 |
src/primitives/StuntDouble.cpp, src/primitives/StuntDouble.hpp, |
1002 |
src/primitives/Torsion.cpp, src/primitives/TorsionExtensions.cpp, |
1003 |
src/restraints/Makefile, src/restraints/Restraints.cpp, |
1004 |
src/restraints/Restraints.hpp, src/utils/GenericData.cpp, |
1005 |
src/utils/GenericData.hpp, src/utils/Makefile, |
1006 |
src/utils/StreamTokenizer.cpp, src/utils/StreamTokenizer.hpp, |
1007 |
src/utils/StringUtils.c, src/utils/StringUtils.cpp, |
1008 |
src/utils/StringUtils.h, src/utils/StringUtils.hpp, |
1009 |
src/utils/TypeInfo.hpp, src/utils/Utility.cpp, |
1010 |
src/utils/Utility.hpp, src/utils/definitions_module.F90, |
1011 |
src/utils/fError.c, src/utils/oopseMPI_module.F90, |
1012 |
src/utils/simError.c, src/utils/simError.h, |
1013 |
src/utils/status_module.F90, src/utils/vector_class.F90, |
1014 |
src/visitors/AtomVisitor.cpp, src/visitors/AtomVisitor.hpp, |
1015 |
src/visitors/BaseVisitor.hpp, src/visitors/CompositeVisitor.cpp, |
1016 |
src/visitors/CompositeVisitor.hpp, src/visitors/Makefile, |
1017 |
src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, |
1018 |
src/visitors/RigidBodyVisitor.cpp, |
1019 |
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
1020 |
src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, |
1021 |
samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, |
1022 |
samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, |
1023 |
samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, |
1024 |
samples/metals/Au_nanoparticle.md, samples/metals/Makefile.in, |
1025 |
samples/zcons/Makefile.in, samples/zcons/water.md, |
1026 |
samples/zcons/zconsFixed.in, samples/zcons/zconsFixed.md, |
1027 |
samples/zcons/zconsMoving.in, samples/zcons/zconsMoving.md, |
1028 |
src/applications/BaseLattice.cpp, src/applications/BaseLattice.hpp, |
1029 |
src/applications/Dump2XYZ.cpp, src/applications/Dump2XYZ.ggo, |
1030 |
src/applications/Dump2XYZCmd.c, src/applications/Dump2XYZCmd.h, |
1031 |
src/applications/Lattice.cpp, src/applications/Lattice.hpp, |
1032 |
src/applications/LatticeCreator.cpp, |
1033 |
src/applications/LatticeCreator.hpp, |
1034 |
src/applications/LatticeFactory.cpp, |
1035 |
src/applications/LatticeFactory.hpp, src/applications/Makedepend, |
1036 |
src/applications/Makefile, src/applications/MoLocator.cpp, |
1037 |
src/applications/MoLocator.hpp, src/applications/Vector3d.hpp, |
1038 |
src/applications/cmdline.c, src/applications/cmdline.h, |
1039 |
src/applications/getopt.c, src/applications/getopt1.c, |
1040 |
src/applications/gnugetopt.h, src/applications/nanoBuilder.cpp, |
1041 |
src/applications/nanoBuilder.hpp, src/applications/oopse.cpp, |
1042 |
src/applications/quickLate.c, src/applications/simpleBuilder.cpp, |
1043 |
src/applications/simpleBuilder.ggo, |
1044 |
src/applications/simpleBuilderCmd.c, |
1045 |
src/integrators/AbstractClasses.hpp, |
1046 |
src/integrators/AllIntegrator.hpp, src/integrators/Integrator.cpp, |
1047 |
src/integrators/Integrator.hpp, src/integrators/Makefile, |
1048 |
src/integrators/NPT.cpp, src/integrators/NPTf.cpp, |
1049 |
src/integrators/NPTi.cpp, src/integrators/NPTxyz.cpp, |
1050 |
src/integrators/NVT.cpp, src/profiling/Makefile, |
1051 |
src/profiling/mdProfile.cpp, src/profiling/mdProfile.hpp, |
1052 |
src/profiling/timing.F90, samples/metals/Au_bulk.in, |
1053 |
samples/metals/Au_nanoparticle.in, samples/metals/metals.md, |
1054 |
samples/water/Makefile.in, samples/water/dimer/Makefile.in, |
1055 |
samples/water/dimer/two.in, samples/water/dimer/two.md, |
1056 |
samples/water/dimer/water.md, samples/water/spce/Makefile.in, |
1057 |
samples/water/spce/spce.in, samples/water/spce/spce.md, |
1058 |
samples/water/spce/water.md, samples/water/ssde/Makefile.in, |
1059 |
samples/water/ssde/ssde.in, samples/water/ssde/ssde.md, |
1060 |
samples/water/ssde/water.md, samples/water/tip3p_ice/Makefile.in, |
1061 |
samples/water/tip3p_ice/tp3.in, samples/water/tip3p_ice/tp3.md, |
1062 |
samples/water/tip3p_ice/water.md, samples/water/ssd/Makefile.in, |
1063 |
samples/water/ssd/ssd.in, samples/water/ssd/ssd.md, |
1064 |
samples/water/ssd/water.md, samples/water/tip4p/tp4.in, |
1065 |
samples/water/tip4p/tp4.md, samples/water/tip4p/water.md, |
1066 |
samples/alkane/Makefile.in, samples/alkane/alkanes.md, |
1067 |
samples/alkane/butane.in, samples/alkane/butane.md, |
1068 |
samples/argon/500.in, samples/argon/500.md, |
1069 |
samples/argon/Makefile.in, samples/argon/ar864.in, |
1070 |
samples/argon/ar864.md, samples/argon/argonNVT.in, |
1071 |
samples/argon/argonNVT.md, samples/argon/lj.md, |
1072 |
samples/lipid/5x5.in, samples/lipid/5x5.md, |
1073 |
samples/lipid/Makefile.in, samples/lipid/lipid.md, |
1074 |
samples/lipid/water.md, samples/minimizer/Makefile.in, |
1075 |
samples/minimizer/WATER.frc, samples/minimizer/ssdEM.in, |
1076 |
samples/minimizer/ssdEM.md, samples/minimizer/tip4p_two.in, |
1077 |
samples/minimizer/tip4p_two.md, samples/minimizer/water.md, |
1078 |
samples/water/tip4p/Makefile.in, forceFields/Ag.VC.funcfl, |
1079 |
forceFields/Ag.u3.funcfl, forceFields/Ag.u6.funcfl, |
1080 |
forceFields/Au.u6.funcfl, forceFields/Cu.VC.funcfl, |
1081 |
forceFields/Cu.u3.funcfl, forceFields/Cu.u6.funcfl, |
1082 |
forceFields/DUFF.frc, forceFields/DipoleTest.frc, |
1083 |
forceFields/EAM.VC.frc, forceFields/EAM.frc, |
1084 |
forceFields/EAM.u3.frc, forceFields/EAM.u6.frc, |
1085 |
forceFields/Makefile.in, forceFields/Ni.u3.funcfl, |
1086 |
forceFields/Ni.u6.funcfl, forceFields/Pd.VC.funcfl, |
1087 |
forceFields/Pd.u6.funcfl, forceFields/Pt.u3.funcfl, |
1088 |
forceFields/Pt.u6.funcfl, forceFields/WATER.frc, scripts/cleanSrc, |
1089 |
scripts/cvs2cl.pl, scripts/makers, scripts/sfmakedepend, |
1090 |
ac-tools/Make.conf.in, ac-tools/aclocal.m4, ac-tools/config.guess, |
1091 |
ac-tools/config.sub, ac-tools/configure.in, ac-tools/fortran90.m4, |
1092 |
ac-tools/install-sh, ac-tools/shtool, doc/OOPSE.pdf, |
1093 |
forceFields/Al.VC.funcfl, forceFields/Au.VC.funcfl, |
1094 |
forceFields/Au.u3.funcfl, forceFields/LJFF.frc, |
1095 |
forceFields/Ni.VC.funcfl, forceFields/Pd.u3.funcfl, |
1096 |
forceFields/Pt.VC.funcfl: Initial revision |
1097 |
|
1098 |
2004-09-23 23:16 gezelter |
1099 |
|
1100 |
* AUTHORS, ChangeLog, LICENSE, Makefile, README, configure, |
1101 |
src/Makefile, src/config.h.in, src/constraints/AbstractClasses.hpp, |
1102 |
src/constraints/Makefile, src/constraints/ZConstraint.cpp, |
1103 |
src/UseTheForce/DUFF.cpp, src/UseTheForce/EAM_FF.cpp, |
1104 |
src/UseTheForce/ForceFields.cpp, src/UseTheForce/ForceFields.hpp, |
1105 |
src/UseTheForce/LJFF.cpp, src/UseTheForce/Makefile, |
1106 |
src/UseTheForce/WATER.cpp, src/UseTheForce/do_Forces.F90, |
1107 |
src/UseTheForce/fForceField.h, |
1108 |
src/UseTheForce/fSwitchingFunction.h, |
1109 |
src/UseTheForce/fortranWrapDefines.hpp, |
1110 |
src/UseTheForce/fortranWrappers.cpp, |
1111 |
src/UseTheForce/fortranWrappers.hpp, |
1112 |
src/UseTheForce/mpiComponentPlan.h, |
1113 |
src/UseTheForce/mpiForceField.c, src/UseTheForce/mpiForceField.h, |
1114 |
src/UseTheForce/mpiSimulation_module.F90, |
1115 |
src/UseTheForce/wrappers.F90, src/UseTheForce/DarkSide/Makefile, |
1116 |
src/UseTheForce/DarkSide/atype_module.F90, |
1117 |
src/UseTheForce/DarkSide/calc_LJ_FF.F90, |
1118 |
src/UseTheForce/DarkSide/calc_charge_charge.F90, |
1119 |
src/UseTheForce/DarkSide/calc_dipole_dipole.F90, |
1120 |
src/UseTheForce/DarkSide/calc_eam.F90, |
1121 |
src/UseTheForce/DarkSide/calc_gb.F90, |
1122 |
src/UseTheForce/DarkSide/calc_reaction_field.F90, |
1123 |
src/UseTheForce/DarkSide/calc_sticky_pair.F90, |
1124 |
src/UseTheForce/DarkSide/force_globals.F90, |
1125 |
src/UseTheForce/DarkSide/neighborLists.F90, |
1126 |
src/UseTheForce/DarkSide/notifyCutoffs.F90, |
1127 |
src/UseTheForce/DarkSide/switch_module.F90, |
1128 |
src/io/BASS_interface.h, src/io/BASS_parse.c, src/io/BASS_parse.h, |
1129 |
src/io/BASSlex.l, src/io/BASSyacc.y, src/io/DumpReader.cpp, |
1130 |
src/io/DumpWriter.cpp, src/io/Globals.cpp, |
1131 |
src/io/InitializeFromFile.cpp, src/io/LinkedAssign.hpp, |
1132 |
src/io/LinkedCommand.cpp, src/io/LinkedCommand.hpp, |
1133 |
src/io/Makefile, src/io/ReadWrite.hpp, src/io/StatWriter.cpp, |
1134 |
src/io/ZConsReader.hpp, src/io/ZConsWriter.cpp, |
1135 |
src/io/ZConsWriter.hpp, src/io/interface.c, src/io/make_nodes.c, |
1136 |
src/io/make_nodes.h, src/io/mpiBASS.c, src/io/mpiBASS.h, |
1137 |
src/io/node_list.h, src/io/parse_interface.h, src/io/parse_me.h, |
1138 |
src/io/parse_tree.c, src/io/parse_tree.h, src/types/AtomStamp.cpp, |
1139 |
src/types/AtomStamp.hpp, src/types/BendStamp.cpp, |
1140 |
src/types/BendStamp.hpp, src/types/BondStamp.cpp, |
1141 |
src/types/BondStamp.hpp, src/types/Component.cpp, |
1142 |
src/types/Component.hpp, src/types/CutoffGroupStamp.cpp, |
1143 |
src/types/CutoffGroupStamp.hpp, src/types/MakeStamps.cpp, |
1144 |
src/types/MakeStamps.hpp, src/types/Makefile, |
1145 |
src/types/MoleculeStamp.cpp, src/types/MoleculeStamp.hpp, |
1146 |
src/types/RigidBodyStamp.cpp, src/types/RigidBodyStamp.hpp, |
1147 |
src/types/TorsionStamp.cpp, src/types/TorsionStamp.hpp, |
1148 |
src/types/ZconStamp.cpp, src/types/ZconStamp.hpp, |
1149 |
src/applications/simpleBuilderCmd.h, src/brains/Exclude.cpp, |
1150 |
src/brains/Exclude.hpp, src/brains/ForceFields.cpp, |
1151 |
src/brains/Makedepend, src/brains/Makefile, src/brains/SimInfo.cpp, |
1152 |
src/brains/SimInfo.hpp, src/brains/SimSetup.cpp, |
1153 |
src/brains/SimSetup.hpp, src/brains/SimState.cpp, |
1154 |
src/brains/SimState.hpp, src/brains/SkipList.cpp, |
1155 |
src/brains/SkipList.hpp, src/brains/Thermo.cpp, |
1156 |
src/brains/Thermo.hpp, src/brains/fSimulation.h, |
1157 |
src/brains/mpiSimulation.cpp, src/brains/mpiSimulation.hpp, |
1158 |
src/brains/simulation_module.F90, src/io/BASS_interface.cpp, |
1159 |
src/io/Globals.hpp, src/io/LinkedAssign.cpp, |
1160 |
src/io/ZConsReader.cpp, src/math/Euler3.cpp, src/math/Euler3.hpp, |
1161 |
src/math/Makefile, src/math/MatVec3.c, src/math/MatVec3.h, |
1162 |
src/math/mt19937ar.c, src/math/randomSPRNG.cpp, |
1163 |
src/math/randomSPRNG.hpp, src/minimizers/CGFamilyMinimizer.cpp, |
1164 |
src/minimizers/Makefile, src/minimizers/MinimizerParameterSet.hpp, |
1165 |
src/minimizers/OOPSEMinimizer.cpp, |
1166 |
src/minimizers/OOPSEMinimizer.hpp, src/minimizers/PRCG.cpp, |
1167 |
src/minimizers/SDMinimizer.cpp, src/primitives/AbstractClasses.hpp, |
1168 |
src/primitives/Atom.cpp, src/primitives/Atom.hpp, |
1169 |
src/primitives/Bend.cpp, src/primitives/BendExtensions.cpp, |
1170 |
src/primitives/Bond.cpp, src/primitives/BondExtensions.cpp, |
1171 |
src/primitives/CutoffGroup.hpp, src/primitives/DirectionalAtom.cpp, |
1172 |
src/primitives/DirectionalAtom.hpp, src/primitives/GhostBend.cpp, |
1173 |
src/primitives/Makefile, src/primitives/Molecule.cpp, |
1174 |
src/primitives/Molecule.hpp, src/primitives/RigidBody.cpp, |
1175 |
src/primitives/RigidBody.hpp, src/primitives/SRI.hpp, |
1176 |
src/primitives/StuntDouble.cpp, src/primitives/StuntDouble.hpp, |
1177 |
src/primitives/Torsion.cpp, src/primitives/TorsionExtensions.cpp, |
1178 |
src/restraints/Makefile, src/restraints/Restraints.cpp, |
1179 |
src/restraints/Restraints.hpp, src/utils/GenericData.cpp, |
1180 |
src/utils/GenericData.hpp, src/utils/Makefile, |
1181 |
src/utils/StreamTokenizer.cpp, src/utils/StreamTokenizer.hpp, |
1182 |
src/utils/StringUtils.c, src/utils/StringUtils.cpp, |
1183 |
src/utils/StringUtils.h, src/utils/StringUtils.hpp, |
1184 |
src/utils/TypeInfo.hpp, src/utils/Utility.cpp, |
1185 |
src/utils/Utility.hpp, src/utils/definitions_module.F90, |
1186 |
src/utils/fError.c, src/utils/oopseMPI_module.F90, |
1187 |
src/utils/simError.c, src/utils/simError.h, |
1188 |
src/utils/status_module.F90, src/utils/vector_class.F90, |
1189 |
src/visitors/AtomVisitor.cpp, src/visitors/AtomVisitor.hpp, |
1190 |
src/visitors/BaseVisitor.hpp, src/visitors/CompositeVisitor.cpp, |
1191 |
src/visitors/CompositeVisitor.hpp, src/visitors/Makefile, |
1192 |
src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, |
1193 |
src/visitors/RigidBodyVisitor.cpp, |
1194 |
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
1195 |
src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, |
1196 |
samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, |
1197 |
samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, |
1198 |
samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, |
1199 |
samples/metals/Au_nanoparticle.md, samples/metals/Makefile.in, |
1200 |
samples/zcons/Makefile.in, samples/zcons/water.md, |
1201 |
samples/zcons/zconsFixed.in, samples/zcons/zconsFixed.md, |
1202 |
samples/zcons/zconsMoving.in, samples/zcons/zconsMoving.md, |
1203 |
src/applications/BaseLattice.cpp, src/applications/BaseLattice.hpp, |
1204 |
src/applications/Dump2XYZ.cpp, src/applications/Dump2XYZ.ggo, |
1205 |
src/applications/Dump2XYZCmd.c, src/applications/Dump2XYZCmd.h, |
1206 |
src/applications/Lattice.cpp, src/applications/Lattice.hpp, |
1207 |
src/applications/LatticeCreator.cpp, |
1208 |
src/applications/LatticeCreator.hpp, |
1209 |
src/applications/LatticeFactory.cpp, |
1210 |
src/applications/LatticeFactory.hpp, src/applications/Makedepend, |
1211 |
src/applications/Makefile, src/applications/MoLocator.cpp, |
1212 |
src/applications/MoLocator.hpp, src/applications/Vector3d.hpp, |
1213 |
src/applications/cmdline.c, src/applications/cmdline.h, |
1214 |
src/applications/getopt.c, src/applications/getopt1.c, |
1215 |
src/applications/gnugetopt.h, src/applications/nanoBuilder.cpp, |
1216 |
src/applications/nanoBuilder.hpp, src/applications/oopse.cpp, |
1217 |
src/applications/quickLate.c, src/applications/simpleBuilder.cpp, |
1218 |
src/applications/simpleBuilder.ggo, |
1219 |
src/applications/simpleBuilderCmd.c, |
1220 |
src/integrators/AbstractClasses.hpp, |
1221 |
src/integrators/AllIntegrator.hpp, src/integrators/Integrator.cpp, |
1222 |
src/integrators/Integrator.hpp, src/integrators/Makefile, |
1223 |
src/integrators/NPT.cpp, src/integrators/NPTf.cpp, |
1224 |
src/integrators/NPTi.cpp, src/integrators/NPTxyz.cpp, |
1225 |
src/integrators/NVT.cpp, src/profiling/Makefile, |
1226 |
src/profiling/mdProfile.cpp, src/profiling/mdProfile.hpp, |
1227 |
src/profiling/timing.F90, samples/metals/Au_bulk.in, |
1228 |
samples/metals/Au_nanoparticle.in, samples/metals/metals.md, |
1229 |
samples/water/Makefile.in, samples/water/dimer/Makefile.in, |
1230 |
samples/water/dimer/two.in, samples/water/dimer/two.md, |
1231 |
samples/water/dimer/water.md, samples/water/spce/Makefile.in, |
1232 |
samples/water/spce/spce.in, samples/water/spce/spce.md, |
1233 |
samples/water/spce/water.md, samples/water/ssde/Makefile.in, |
1234 |
samples/water/ssde/ssde.in, samples/water/ssde/ssde.md, |
1235 |
samples/water/ssde/water.md, samples/water/tip3p_ice/Makefile.in, |
1236 |
samples/water/tip3p_ice/tp3.in, samples/water/tip3p_ice/tp3.md, |
1237 |
samples/water/tip3p_ice/water.md, samples/water/ssd/Makefile.in, |
1238 |
samples/water/ssd/ssd.in, samples/water/ssd/ssd.md, |
1239 |
samples/water/ssd/water.md, samples/water/tip4p/tp4.in, |
1240 |
samples/water/tip4p/tp4.md, samples/water/tip4p/water.md, |
1241 |
samples/alkane/Makefile.in, samples/alkane/alkanes.md, |
1242 |
samples/alkane/butane.in, samples/alkane/butane.md, |
1243 |
samples/argon/500.in, samples/argon/500.md, |
1244 |
samples/argon/Makefile.in, samples/argon/ar864.in, |
1245 |
samples/argon/ar864.md, samples/argon/argonNVT.in, |
1246 |
samples/argon/argonNVT.md, samples/argon/lj.md, |
1247 |
samples/lipid/5x5.in, samples/lipid/5x5.md, |
1248 |
samples/lipid/Makefile.in, samples/lipid/lipid.md, |
1249 |
samples/lipid/water.md, samples/minimizer/Makefile.in, |
1250 |
samples/minimizer/WATER.frc, samples/minimizer/ssdEM.in, |
1251 |
samples/minimizer/ssdEM.md, samples/minimizer/tip4p_two.in, |
1252 |
samples/minimizer/tip4p_two.md, samples/minimizer/water.md, |
1253 |
samples/water/tip4p/Makefile.in, forceFields/Ag.VC.funcfl, |
1254 |
forceFields/Ag.u3.funcfl, forceFields/Ag.u6.funcfl, |
1255 |
forceFields/Au.u6.funcfl, forceFields/Cu.VC.funcfl, |
1256 |
forceFields/Cu.u3.funcfl, forceFields/Cu.u6.funcfl, |
1257 |
forceFields/DUFF.frc, forceFields/DipoleTest.frc, |
1258 |
forceFields/EAM.VC.frc, forceFields/EAM.frc, |
1259 |
forceFields/EAM.u3.frc, forceFields/EAM.u6.frc, |
1260 |
forceFields/Makefile.in, forceFields/Ni.u3.funcfl, |
1261 |
forceFields/Ni.u6.funcfl, forceFields/Pd.VC.funcfl, |
1262 |
forceFields/Pd.u6.funcfl, forceFields/Pt.u3.funcfl, |
1263 |
forceFields/Pt.u6.funcfl, forceFields/WATER.frc, scripts/cleanSrc, |
1264 |
scripts/cvs2cl.pl, scripts/makers, scripts/sfmakedepend, |
1265 |
ac-tools/Make.conf.in, ac-tools/aclocal.m4, ac-tools/config.guess, |
1266 |
ac-tools/config.sub, ac-tools/configure.in, ac-tools/fortran90.m4, |
1267 |
ac-tools/install-sh, ac-tools/shtool, doc/OOPSE.pdf, |
1268 |
forceFields/Al.VC.funcfl, forceFields/Au.VC.funcfl, |
1269 |
forceFields/Au.u3.funcfl, forceFields/LJFF.frc, |
1270 |
forceFields/Ni.VC.funcfl, forceFields/Pd.u3.funcfl, |
1271 |
forceFields/Pt.VC.funcfl: Import of OOPSE v. 2.0 |
1272 |
|