1 |
+ |
2004-02-02 15:29 tim |
2 |
+ |
|
3 |
+ |
* libmdtools/: ConjugateMinimizer.hpp, Minimizer1D.cpp, |
4 |
+ |
Minimizer1D.hpp, MinimizerBase.hpp, MinimizerParameterSet.hpp: |
5 |
+ |
Adding GoldenSection and Brent LineSearch Method |
6 |
+ |
|
7 |
+ |
2004-01-30 16:47 tim |
8 |
+ |
|
9 |
+ |
* libmdtools/: ConjugateMinimizer.hpp, DumpWriter.cpp, |
10 |
+ |
MinimizerBase.hpp, MinimizerParameterSet.hpp, NLModel.hpp, |
11 |
+ |
NLModel0.cpp, NLModel1.cpp: using class Minimizer1D derived from |
12 |
+ |
MinimizerBase instead of a functor to do line seach |
13 |
+ |
|
14 |
+ |
2004-01-30 10:00 chrisfen |
15 |
+ |
|
16 |
+ |
* forceFields/Makefile.in, libmdtools/Atom.cpp, |
17 |
+ |
libmdtools/Atom.hpp, libmdtools/ForceFields.hpp, |
18 |
+ |
libmdtools/Integrator.cpp, libmdtools/Makefile.in, |
19 |
+ |
libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp, |
20 |
+ |
libmdtools/WATER.cpp, libmdtools/calc_LJ_FF.F90, |
21 |
+ |
libmdtools/calc_reaction_field.F90, libmdtools/do_Forces.F90, |
22 |
+ |
libmdtools/fortranWrapDefines.hpp: Substantial changes. OOPSE now |
23 |
+ |
has a working WATER.cpp forcefield and parser. This involved |
24 |
+ |
changes to WATER.cpp and ForceFields amoung other files. One |
25 |
+ |
important note: a hardwiring of LJ_rcut was made in calc_LJ_FF.F90. |
26 |
+ |
This will be removed on the next commit... |
27 |
+ |
|
28 |
+ |
2004-01-29 18:00 gezelter |
29 |
+ |
|
30 |
+ |
* libBASS/BASS_interface.cpp, libBASS/BASS_interface.h, |
31 |
+ |
libBASS/BASS_parse.c, libBASS/BASSlex.l, libBASS/BASSyacc.y, |
32 |
+ |
libBASS/MakeStamps.cpp, libBASS/MakeStamps.hpp, |
33 |
+ |
libBASS/Makefile.in, libBASS/RigidBodyStamp.cpp, |
34 |
+ |
libBASS/RigidBodyStamp.hpp, libBASS/interface.c, |
35 |
+ |
libBASS/make_nodes.c, libBASS/make_nodes.h, libBASS/mpiBASS.c, |
36 |
+ |
libBASS/mpiBASS.h, libBASS/node_list.h, libBASS/parse_interface.h, |
37 |
+ |
libBASS/parse_tree.c, libmdtools/Make.dep, samples/water/water.mdl: |
38 |
+ |
member list fixes for rigid bodies |
39 |
+ |
|
40 |
+ |
2004-01-29 16:44 tim |
41 |
+ |
|
42 |
+ |
* libmdtools/MinimizerParameterSet.hpp: Adding |
43 |
+ |
MinimizerParameterSet class. |
44 |
+ |
|
45 |
+ |
2004-01-28 17:44 tim |
46 |
+ |
|
47 |
+ |
* libmdtools/: NLModel.hpp, NLModel0.cpp, NLModel1.cpp: Revision of |
48 |
+ |
NLModel0 and NLModel1 |
49 |
+ |
|
50 |
+ |
2004-01-28 15:40 tim |
51 |
+ |
|
52 |
+ |
* libmdtools/: Constraint.hpp, NLModel.hpp, NLOPModel.hpp: revision |
53 |
+ |
of NLModel |
54 |
+ |
|
55 |
+ |
2004-01-27 15:34 gezelter |
56 |
+ |
|
57 |
+ |
* samples/water/: ssd.bass, water.mdl: Added point-charge models to |
58 |
+ |
water.mdl file, updated ssd.bass to use new SSD name |
59 |
+ |
|
60 |
+ |
2004-01-27 15:34 gezelter |
61 |
+ |
|
62 |
+ |
* libBASS/: BASS_interface.cpp, MakeStamps.cpp, MakeStamps.hpp, |
63 |
+ |
MemberStamp.cpp, MemberStamp.hpp, node_list.h: Fix to new RigidBody |
64 |
+ |
stuff |
65 |
+ |
|
66 |
+ |
2004-01-27 14:39 gezelter |
67 |
+ |
|
68 |
+ |
* samples/water/ssd.bass: Longer run time to test SSD water in MPI |
69 |
+ |
|
70 |
+ |
2004-01-27 14:39 gezelter |
71 |
+ |
|
72 |
+ |
* samples/metals/Au.bass: Longer run time to test gold in MPI |
73 |
+ |
|
74 |
+ |
2004-01-27 14:38 gezelter |
75 |
+ |
|
76 |
+ |
* samples/argon/argon.bass: Longer run time to test argon |
77 |
+ |
|
78 |
+ |
2004-01-27 14:38 gezelter |
79 |
+ |
|
80 |
+ |
* libmdtools/: Make.dep, WATER.cpp, mpiSimulation.cpp: More BASS |
81 |
+ |
changes to do new rigidBody scheme a copy of WATER.cpp from this |
82 |
+ |
morning |
83 |
+ |
|
84 |
+ |
2004-01-27 14:37 gezelter |
85 |
+ |
|
86 |
+ |
* libBASS/: BASS_interface.cpp, BASS_interface.h, BASS_parse.c, |
87 |
+ |
BASSyacc.y, MakeStamps.cpp, MakeStamps.hpp, Makefile.in, |
88 |
+ |
MemberStamp.cpp, MemberStamp.hpp, MoleculeStamp.cpp, |
89 |
+ |
MoleculeStamp.hpp, RigidBodyStamp.cpp, RigidBodyStamp.hpp, |
90 |
+ |
interface.c, make_nodes.c, make_nodes.h, mpiBASS.c, mpiBASS.h, |
91 |
+ |
node_list.h, parse_interface.h, parse_tree.c: More BASS changes to |
92 |
+ |
do new rigidBody scheme |
93 |
+ |
|
94 |
+ |
2004-01-27 14:15 tim |
95 |
+ |
|
96 |
+ |
* libmdtools/: AbstractClasses.hpp, ConjugateMinimizer.hpp, |
97 |
+ |
Constraint.cpp, Constraint.hpp, Functor.hpp, Integrator.hpp, |
98 |
+ |
MinimizerBase.hpp, NLOPConstraint.hpp, NLOPModel.hpp: revision of |
99 |
+ |
constraint for Nonlinear Optimization Model |
100 |
+ |
|
101 |
+ |
2004-01-26 17:01 gezelter |
102 |
+ |
|
103 |
+ |
* utils/sysbuilder/MoLocator.cpp: Changes to BASS reader to use |
104 |
+ |
Euler angles for orientation instead of unit vectors required |
105 |
+ |
changes in MoLocator |
106 |
+ |
|
107 |
+ |
2004-01-26 16:53 gezelter |
108 |
+ |
|
109 |
+ |
* samples/: alkane/alkanes.mdl, beadLipid/beadLipid.mdl, |
110 |
+ |
beadLipid/water.mdl, lipid/lipid.mdl, lipid/water.mdl, |
111 |
+ |
water/water.mdl: Changed orientation lines from unit vectors to |
112 |
+ |
euler angles |
113 |
+ |
|
114 |
+ |
2004-01-26 16:52 gezelter |
115 |
+ |
|
116 |
+ |
* libmdtools/SimSetup.cpp: Convert Eulers in degrees into radians |
117 |
+ |
|
118 |
+ |
2004-01-26 16:45 gezelter |
119 |
+ |
|
120 |
+ |
* libmdtools/SimSetup.cpp: Changed default orientation in BASS to |
121 |
+ |
use Euler angles in the following order: phi, theta, psi Removed |
122 |
+ |
the ability to set orientation using a unit vector |
123 |
+ |
|
124 |
+ |
2004-01-26 16:26 gezelter |
125 |
+ |
|
126 |
+ |
* libBASS/: AtomStamp.cpp, AtomStamp.hpp, RigidBodyStamp.cpp, |
127 |
+ |
RigidBodyStamp.hpp: Changed default orientation in BASS to use |
128 |
+ |
Euler angles in the following order: phi, theta, psi Removed the |
129 |
+ |
ability to set orientation using a unit vector |
130 |
+ |
|
131 |
+ |
2004-01-26 13:52 gezelter |
132 |
+ |
|
133 |
+ |
* libBASS/: BASS_interface.cpp, MakeStamps.cpp, MakeStamps.hpp, |
134 |
+ |
MoleculeStamp.cpp: Fix broken atom assignment for rigid bodies |
135 |
+ |
|
136 |
+ |
2004-01-22 12:34 chrisfen |
137 |
+ |
|
138 |
+ |
* libmdtools/: DUFF.cpp, EAM_FF.cpp, ForceFields.hpp, LJFF.cpp, |
139 |
+ |
TraPPE_ExFF.cpp, WATER.cpp, mpiForceField.c, mpiForceField.h: |
140 |
+ |
Corrected spelling in several directories, and stated WATER.cpp |
141 |
+ |
|
142 |
+ |
2004-01-21 17:16 tim |
143 |
+ |
|
144 |
+ |
* libmdtools/: MinimizerBase.hpp, NLOPConstraint.hpp, |
145 |
+ |
NLOPModel.hpp: constraint class in energy minimization |
146 |
+ |
|
147 |
+ |
2004-01-20 15:34 tim |
148 |
+ |
|
149 |
+ |
* libmdtools/MinimizerBase.hpp: Adding energy minimization |
150 |
+ |
|
151 |
+ |
2004-01-20 15:32 tim |
152 |
+ |
|
153 |
+ |
* libmdtools/: ConjugateMinimizer.hpp, Integrator.hpp, |
154 |
+ |
NLOPConstraint.hpp, NLOPModel.hpp: Energy Minimizer |
155 |
+ |
|
156 |
+ |
2004-01-19 16:17 gezelter |
157 |
+ |
|
158 |
+ |
* libmdtools/: SimInfo.cpp, SimSetup.cpp: Made some error messages |
159 |
+ |
more user-friendly |
160 |
+ |
|
161 |
+ |
2004-01-19 13:51 chrisfen |
162 |
+ |
|
163 |
+ |
* forceFields/DUFF.frc: Updated the default water to SSD/E |
164 |
+ |
|
165 |
+ |
2004-01-19 13:36 tim |
166 |
+ |
|
167 |
+ |
* libmdtools/: Functor.hpp, SimSetup.cpp: Adding warning if sample |
168 |
+ |
time, status time, thermal time and reset time are not divisible by |
169 |
+ |
dt |
170 |
+ |
|
171 |
+ |
2004-01-19 11:10 gezelter |
172 |
+ |
|
173 |
+ |
* third-party/Makefile.in: Added a bunch of dummy targets so make |
174 |
+ |
won't complain |
175 |
+ |
|
176 |
+ |
2004-01-19 11:10 gezelter |
177 |
+ |
|
178 |
+ |
* samples/lipid/5x5.bass: Fixed old bass file |
179 |
+ |
|
180 |
+ |
2004-01-19 11:09 gezelter |
181 |
+ |
|
182 |
+ |
* libmdtools/mpiSimulation.cpp: BASS changes to add RigidBodies |
183 |
+ |
required a change in how the MoleculeStamps are used by divideLabor |
184 |
+ |
in mpiSimulation.cpp |
185 |
+ |
|
186 |
+ |
2004-01-19 11:08 gezelter |
187 |
+ |
|
188 |
+ |
* libBASS/: BASS_interface.cpp, BASS_interface.h, BASS_parse.c, |
189 |
+ |
BASSyacc.y, Globals.cpp, Globals.hpp, MakeStamps.cpp, |
190 |
+ |
MakeStamps.hpp, Makefile.in, MoleculeStamp.cpp, MoleculeStamp.hpp, |
191 |
+ |
RigidBodyStamp.cpp, RigidBodyStamp.hpp, interface.c, make_nodes.c, |
192 |
+ |
make_nodes.h, mpiBASS.c, mpiBASS.h, node_list.h, parse_interface.h, |
193 |
+ |
parse_tree.c: BASS changes to add RigidBodies and LJrcut |
194 |
+ |
|
195 |
+ |
2004-01-16 16:55 tim |
196 |
+ |
|
197 |
+ |
* libmdtools/: DumpWriter.cpp, EAM_FF.cpp: fix a bug in creating |
198 |
+ |
eor file |
199 |
+ |
|
200 |
+ |
2004-01-16 16:51 mmeineke |
201 |
+ |
|
202 |
+ |
* libmdtools/DumpWriter.cpp: fixed a bug where only MPI jobs could |
203 |
+ |
write eor files |
204 |
+ |
|
205 |
+ |
2004-01-16 10:01 mmeineke |
206 |
+ |
|
207 |
+ |
* libmdtools/DUFF.cpp: fixed an struct mismatch error in the mpi |
208 |
+ |
initialization of the AtomStruct |
209 |
+ |
|
210 |
+ |
2004-01-15 16:57 chuckv |
211 |
+ |
|
212 |
+ |
* configure, libmdtools/DumpWriter.cpp: Fixes for Dumps |
213 |
+ |
|
214 |
+ |
2004-01-15 10:51 gezelter |
215 |
+ |
|
216 |
+ |
* ac-tools/aclocal.m4: Changes for altivec |
217 |
+ |
|
218 |
+ |
2004-01-15 09:22 gezelter |
219 |
+ |
|
220 |
+ |
* libmdtools/DumpWriter.cpp: Documented the Spud Toss |
221 |
+ |
|
222 |
+ |
2004-01-14 23:33 gezelter |
223 |
+ |
|
224 |
+ |
* libmdtools/do_Forces.F90: changes for charge charge interactions |
225 |
+ |
|
226 |
+ |
2004-01-14 20:14 gezelter |
227 |
+ |
|
228 |
+ |
* libmdtools/: calc_charge_charge.F90, calc_dipole_dipole.F90, |
229 |
+ |
notifyCutoffs.F90: More work for adding charges |
230 |
+ |
|
231 |
+ |
2004-01-14 17:41 gezelter |
232 |
+ |
|
233 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
234 |
+ |
src/Makefile.in: autoconf fixes |
235 |
+ |
|
236 |
+ |
2004-01-14 11:28 mmeineke |
237 |
+ |
|
238 |
+ |
* utils/sysbuilder/latticeBilayer.cpp: fixed a periodic box bug |
239 |
+ |
|
240 |
+ |
2004-01-14 10:48 gezelter |
241 |
+ |
|
242 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
243 |
+ |
src/Makefile.in, third-party/Makefile.in: autoconf compatibility |
244 |
+ |
changes for icc8 |
245 |
+ |
|
246 |
+ |
2004-01-13 18:01 gezelter |
247 |
+ |
|
248 |
+ |
* libmdtools/: DUFF.cpp, EAM_FF.cpp, LJFF.cpp, SimInfo.cpp, |
249 |
+ |
SimInfo.hpp, TraPPE_ExFF.cpp, atype_module.F90, do_Forces.F90, |
250 |
+ |
fSimulation.h, fortranWrapDefines.hpp, simulation_module.F90: |
251 |
+ |
Changes for adding direct charge-charge interactions (with |
252 |
+ |
switching function) |
253 |
+ |
|
254 |
+ |
2004-01-13 17:34 gezelter |
255 |
+ |
|
256 |
+ |
* libmdtools/: Make.dep, Makefile.in, calc_charge_charge.F90, |
257 |
+ |
oopseMPI_module.F90: Some changes for new MPI organization and |
258 |
+ |
direct charge-charge interactions |
259 |
+ |
|
260 |
+ |
2004-01-13 17:11 tim |
261 |
+ |
|
262 |
+ |
* Functor.hpp, libmdtools/Functor.hpp: [no log message] |
263 |
+ |
|
264 |
+ |
2004-01-13 16:22 tim |
265 |
+ |
|
266 |
+ |
* Functor.hpp, samples/water/ssd.bass: Energy Minimization method |
267 |
+ |
|
268 |
+ |
2004-01-13 15:35 tim |
269 |
+ |
|
270 |
+ |
* libmdtools/: DumpWriter.cpp, ReadWrite.hpp: open and close the |
271 |
+ |
eor file whenever it is used instead of rewinding it |
272 |
+ |
|
273 |
+ |
2004-01-13 15:04 tim |
274 |
+ |
|
275 |
+ |
* libmdtools/: DumpWriter.cpp, ReadWrite.hpp: change the interface |
276 |
+ |
of writeFrame |
277 |
+ |
|
278 |
+ |
2004-01-13 10:46 tim |
279 |
+ |
|
280 |
+ |
* libmdtools/: DumpWriter.cpp, Integrator.cpp, ReadWrite.hpp: |
281 |
+ |
Merge the code of writeFinal and writeDump; |
282 |
+ |
Adding sortingIndex into DumpWriter; |
283 |
+ |
Fix a bug of writing last frame twice in integrator |
284 |
+ |
|
285 |
+ |
2004-01-12 17:54 tim |
286 |
+ |
|
287 |
+ |
* ChangeLog, libmdtools/DumpWriter.cpp, samples/water/ssd.bass: fix |
288 |
+ |
a bug in copying string |
289 |
+ |
|
290 |
|
2004-01-12 15:37 tim |
291 |
|
|
292 |
|
* ChangeLog, libmdtools/DumpWriter.cpp, samples/argon/argon.bass, |
830 |
|
|
831 |
|
2003-10-10 12:10 mmeineke |
832 |
|
|
833 |
< |
* props/AllCorr.cpp, props/AllCorr.hpp, props/CorrWrap.cpp, |
834 |
< |
props/CorrWrap.hpp, props/GofR.cpp, props/PairCorrList.cpp, |
835 |
< |
props/PairCorrList.hpp, props/PairCorrType.cpp, |
836 |
< |
props/PairCorrType.hpp, props/staticProps.cpp, |
837 |
< |
staticProps/AllCorr.cpp, staticProps/AllCorr.hpp, |
549 |
< |
staticProps/CorrWrap.cpp, staticProps/CorrWrap.hpp, |
550 |
< |
staticProps/GofR.cpp, staticProps/Makefile.in, |
551 |
< |
staticProps/PairCorrList.cpp, staticProps/PairCorrList.hpp, |
552 |
< |
staticProps/PairCorrType.cpp, staticProps/PairCorrType.hpp, |
553 |
< |
staticProps/staticProps.cpp: removed the props directory, and moved |
554 |
< |
everything over to staticProps |
833 |
> |
* staticProps/: AllCorr.cpp, AllCorr.hpp, CorrWrap.cpp, |
834 |
> |
CorrWrap.hpp, GofR.cpp, Makefile.in, PairCorrList.cpp, |
835 |
> |
PairCorrList.hpp, PairCorrType.cpp, PairCorrType.hpp, |
836 |
> |
staticProps.cpp: removed the props directory, and moved everything |
837 |
> |
over to staticProps |
838 |
|
|
839 |
|
2003-10-09 17:09 mmeineke |
840 |
|
|
841 |
< |
* libmdtools/Atom.hpp, props/AllCorr.cpp, props/AllCorr.hpp, |
559 |
< |
props/CorrWrap.cpp, props/CorrWrap.hpp, props/GofR.cpp, |
560 |
< |
props/PairCorrType.cpp, props/PairCorrType.hpp, |
561 |
< |
props/staticProps.cpp: Contiuned work on staticProps. should be in |
841 |
> |
* libmdtools/Atom.hpp: Contiuned work on staticProps. should be in |
842 |
|
a position where it will compile and run first runs. |
843 |
|
|
844 |
|
2003-10-04 13:46 chuckv |
854 |
|
|
855 |
|
* libmdtools/: StatWriter.cpp, Thermo.cpp, Thermo.hpp: removed |
856 |
|
entahlpy from the statwriter and thermo. |
577 |
– |
|
578 |
– |
2003-10-03 17:02 mmeineke |
857 |
|
|
580 |
– |
* props/: AllCorr.cpp, AllCorr.hpp, PairCorrList.cpp, |
581 |
– |
PairCorrList.hpp, PairCorrType.cpp, PairCorrType.hpp, |
582 |
– |
staticProps.cpp: changed the formating ogf the error statements in |
583 |
– |
simError |
584 |
– |
|
585 |
– |
added a function to get the maxCutoff |
586 |
– |
|
587 |
– |
near completion of the staticProps code. still needs the pair loop, |
588 |
– |
and the loop to allocate and read each frame. |
589 |
– |
|
858 |
|
2003-10-03 17:02 mmeineke |
859 |
|
|
860 |
|
* libmdtools/SimInfo.hpp: changed the formating ogf the error |
867 |
|
* libBASS/simError.c: changed the formating ogf the error |
868 |
|
statements in simError |
869 |
|
|
602 |
– |
2003-10-02 17:06 mmeineke |
603 |
– |
|
604 |
– |
* props/: AllCorr.cpp, AllCorr.hpp, PairCorrList.cpp, |
605 |
– |
PairCorrList.hpp, PairCorrType.cpp, PairCorrType.hpp, |
606 |
– |
staticProps.cpp: finishing up the constructs needed to get this |
607 |
– |
program up and running |
608 |
– |
|
870 |
|
2003-09-30 11:00 mmeineke |
871 |
|
|
872 |
|
* configure, ac-tools/aclocal.m4, ac-tools/configure.in: changed |
1023 |
|
utils/sysbuilder/bilayerSys.cpp: add conserved quantity to |
1024 |
|
statWriter fix bug of vector wrapping at NPTi |
1025 |
|
|
765 |
– |
2003-09-12 15:51 mmeineke |
766 |
– |
|
767 |
– |
* props/: AllCorr.cpp, AllCorr.hpp, GofR.cpp, PairCorrType.cpp, |
768 |
– |
PairCorrType.hpp: added AllCorr. It eill still need some work |
769 |
– |
|
1026 |
|
2003-09-12 11:20 gezelter |
1027 |
|
|
1028 |
|
* libmdtools/: Make.dep, Makefile.in: Added integrators to |
1032 |
|
|
1033 |
|
* ChangeLog: Entered changes for configure into ChangeLog |
1034 |
|
|
779 |
– |
2003-09-10 16:28 mmeineke |
780 |
– |
|
781 |
– |
* props/: GofR.cpp, PairCorrType.cpp, PairCorrType.hpp: added more |
782 |
– |
work on getting gofR working. |
783 |
– |
|
784 |
– |
2003-09-09 16:50 mmeineke |
785 |
– |
|
786 |
– |
* props/: GofR.cpp, PairCorrType.cpp, PairCorrType.hpp: added the |
787 |
– |
beginings of the GofR pair correlation. |
788 |
– |
|
789 |
– |
added identification of identI in matchI. |
790 |
– |
|
1035 |
|
2003-09-09 15:35 mmeineke |
1036 |
|
|
1037 |
|
* libmdtools/: Integrator.cpp, Integrator.hpp, NPTxym.cpp, |
1106 |
|
libmdtools/GenericData.hpp, libmdtools/SimSetup.cpp, |
1107 |
|
libmdtools/ZConstraint.cpp: Added: check uniqueness of molIndex |
1108 |
|
|
865 |
– |
2003-08-28 11:59 mmeineke |
866 |
– |
|
867 |
– |
* props/: PairCorrType.cpp, PairCorrType.hpp, staticProps.cpp: |
868 |
– |
added the first functional parts of the PairCorrType Abstract |
869 |
– |
classes. |
870 |
– |
|
1109 |
|
2003-08-27 14:23 tim |
1110 |
|
|
1111 |
|
* libmdtools/: Integrator.cpp, SimSetup.cpp, ZConstraint.cpp: fix |
1376 |
|
libmdtools/do_Forces.F90, libmdtools/neighborLists.F90, |
1377 |
|
samples/metals/Au.bass: EAM works...... Neighbor list also |
1378 |
|
works..... |
1141 |
– |
|
1142 |
– |
2003-08-08 13:32 mmeineke |
1143 |
– |
|
1144 |
– |
* props/: frameCount.c, frameCount.h, props.cpp, staticProps.cpp: |
1145 |
– |
moved frameCount's functionality into DumpReader. also split props |
1146 |
– |
into staticProps and dynamicProps. (currently only have |
1147 |
– |
staticProps) |
1379 |
|
|
1380 |
|
2003-08-08 12:48 mmeineke |
1381 |
|
|
1433 |
|
2003-07-29 11:32 mmeineke |
1434 |
|
|
1435 |
|
* libmdtools/DumpReader.cpp, libmdtools/ReadWrite.hpp, |
1436 |
< |
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, |
1437 |
< |
props/frameCount.c, props/frameCount.h, props/props.cpp, |
1207 |
< |
src/Makefile: working on the props code |
1436 |
> |
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, src/Makefile: |
1437 |
> |
working on the props code |
1438 |
|
|
1439 |
|
2003-07-29 11:32 mmeineke |
1440 |
|
|
2561 |
|
|
2562 |
|
2003-03-25 09:29 mmeineke |
2563 |
|
|
2564 |
< |
* libBASS/obj/dummy, libmdtools/MPIobj/dummy, libmdtools/obj/dummy, |
2565 |
< |
src/MPIobj/dummy, src/obj/dummy: [no log message] |
2564 |
> |
* libBASS/obj/dummy, libmdtools/obj/dummy, src/MPIobj/dummy, |
2565 |
> |
src/obj/dummy: [no log message] |
2566 |
|
|
2567 |
|
2003-03-25 09:29 mmeineke |
2568 |
|
|
2571 |
|
|
2572 |
|
2003-03-24 20:07 gezelter |
2573 |
|
|
2574 |
< |
* samples/Makefile, tests/Makefile: moving tests to samples |
2574 |
> |
* samples/Makefile: moving tests to samples |
2575 |
|
|
2576 |
|
2003-03-24 20:06 gezelter |
2577 |
|
|
2578 |
< |
* samples/alkane/Makefile, samples/alkane/alkanes.mdl, |
2579 |
< |
samples/alkane/butane.bass, samples/alkane/init_butane.eor, |
2580 |
< |
samples/argon/Makefile, samples/argon/argon.bass, |
2581 |
< |
samples/argon/init_argon.eor, samples/argon/lj.mdl, |
2582 |
< |
samples/lipid/5x5.bass, samples/lipid/Makefile, |
2583 |
< |
samples/lipid/init_5x5.eor, samples/lipid/lipid.mdl, |
2584 |
< |
samples/lipid/water.mdl, samples/water/Makefile, |
2355 |
< |
samples/water/init_ssd.eor, samples/water/ssd.bass, |
2356 |
< |
samples/water/water.mdl, tests/alkane/Makefile, |
2357 |
< |
tests/alkane/alkanes.mdl, tests/alkane/butane.bass, |
2358 |
< |
tests/alkane/init_butane.eor, tests/argon/Makefile, |
2359 |
< |
tests/argon/argon.bass, tests/argon/init_argon.eor, |
2360 |
< |
tests/argon/lj.mdl, tests/lipid/5x5.bass, tests/lipid/Makefile, |
2361 |
< |
tests/lipid/init_5x5.eor, tests/lipid/lipid.mdl, |
2362 |
< |
tests/lipid/water.mdl, tests/water/Makefile, |
2363 |
< |
tests/water/init_ssd.eor, tests/water/ssd.bass, |
2364 |
< |
tests/water/water.mdl: moved tests to samples |
2578 |
> |
* samples/: alkane/Makefile, alkane/alkanes.mdl, |
2579 |
> |
alkane/butane.bass, alkane/init_butane.eor, argon/Makefile, |
2580 |
> |
argon/argon.bass, argon/init_argon.eor, argon/lj.mdl, |
2581 |
> |
lipid/5x5.bass, lipid/Makefile, lipid/init_5x5.eor, |
2582 |
> |
lipid/lipid.mdl, lipid/water.mdl, water/Makefile, |
2583 |
> |
water/init_ssd.eor, water/ssd.bass, water/water.mdl: moved tests to |
2584 |
> |
samples |
2585 |
|
|
2586 |
|
2003-03-24 19:51 gezelter |
2587 |
|
|
2589 |
|
|
2590 |
|
2003-03-24 19:46 gezelter |
2591 |
|
|
2592 |
< |
* ac-tools/Make.conf.in, tests/Makefile, tests/alkane/Makefile, |
2373 |
< |
tests/argon/Makefile, tests/lipid/Makefile, tests/water/Makefile: |
2374 |
< |
Added makefiles in tests directories |
2592 |
> |
* ac-tools/Make.conf.in: Added makefiles in tests directories |
2593 |
|
|
2594 |
|
2003-03-24 16:55 gezelter |
2595 |
|
|
2606 |
|
* libmdtools/: Atom.hpp, ForceFields.cpp, SimInfo.cpp, |
2607 |
|
do_Forces.F90: little bug fixes here and there |
2608 |
|
|
2391 |
– |
2003-03-24 11:04 mmeineke |
2392 |
– |
|
2393 |
– |
* tests/argon/: argon.bass, init_argon.eor, lj.mdl: added an argon |
2394 |
– |
test simulation |
2395 |
– |
|
2396 |
– |
2003-03-24 11:02 mmeineke |
2397 |
– |
|
2398 |
– |
* tests/: lipid/5x5.bass, lipid/init_5x5.eor, lipid/lipid.mdl, |
2399 |
– |
lipid/water.mdl, water/init_ssd.eor, water/ssd.bass, |
2400 |
– |
water/water.mdl: [no log message] |
2401 |
– |
|
2402 |
– |
2003-03-24 11:02 mmeineke |
2403 |
– |
|
2404 |
– |
* tests/alkane/: alkanes.mdl, butane.bass, init_butane.eor: added |
2405 |
– |
some test bass files for experimenting with |
2406 |
– |
|
2609 |
|
2003-03-24 10:26 mmeineke |
2610 |
|
|
2611 |
|
* libmdtools/: ForceFields.cpp, f_verlet_constrained.F90: fixed bug |