1 |
+ |
2005-05-28 19:16 tim |
2 |
+ |
|
3 |
+ |
* src/visitors/: AtomNameVisitor.cpp, AtomNameVisitor.hpp: adding |
4 |
+ |
AtomNameVisitor |
5 |
+ |
|
6 |
+ |
2005-05-28 19:09 tim |
7 |
+ |
|
8 |
+ |
* src/integrators/Integrator.cpp: dding resetIntegrator |
9 |
+ |
|
10 |
+ |
2005-05-28 19:06 tim |
11 |
+ |
|
12 |
+ |
* src/integrators/: Integrator.cpp, Integrator.hpp, NPT.cpp, |
13 |
+ |
NPT.hpp, NPTi.cpp, NPTi.hpp, NVT.cpp, NVT.hpp, |
14 |
+ |
VelocityVerletIntegrator.cpp, VelocityVerletIntegrator.hpp: adding |
15 |
+ |
resetIntegrator |
16 |
+ |
|
17 |
+ |
2005-05-27 16:11 tim |
18 |
+ |
|
19 |
+ |
* src/applications/staticProps/: DensityPlot.cpp, DensityPlot.hpp, |
20 |
+ |
Makefile, P2OrderParameter.cpp, SCDOrderParameter.cpp, |
21 |
+ |
SCDOrderParameter.hpp, StaticProps.cpp, StaticProps.ggo, |
22 |
+ |
StaticPropsCmd.c, StaticPropsCmd.h: adding DensityPlot into |
23 |
+ |
StaticProps |
24 |
+ |
|
25 |
+ |
2005-05-26 23:41 tim |
26 |
+ |
|
27 |
+ |
* src/: applications/staticProps/Makefile, |
28 |
+ |
applications/staticProps/P2OrderParameter.cpp, |
29 |
+ |
applications/staticProps/P2OrderParameter.hpp, |
30 |
+ |
applications/staticProps/StaticProps.cpp, |
31 |
+ |
applications/staticProps/StaticProps.ggo, |
32 |
+ |
applications/staticProps/StaticPropsCmd.c, |
33 |
+ |
applications/staticProps/StaticPropsCmd.h, utils/StringUtils.cpp, |
34 |
+ |
utils/StringUtils.hpp: adding SCDOrderParameter into StaticProps |
35 |
+ |
|
36 |
+ |
2005-05-26 17:45 tim |
37 |
+ |
|
38 |
+ |
* src/: applications/dump2Xyz/Dump2XYZ.cpp, |
39 |
+ |
applications/dump2Xyz/Dump2XYZCmd.c, |
40 |
+ |
applications/dump2Xyz/Dump2XYZCmd.h, |
41 |
+ |
applications/staticProps/Makefile, |
42 |
+ |
applications/staticProps/P2OrderParameter.cpp, |
43 |
+ |
applications/staticProps/P2OrderParameter.hpp, |
44 |
+ |
applications/staticProps/RadialDistrFunc.cpp, |
45 |
+ |
applications/staticProps/RadialDistrFunc.hpp, |
46 |
+ |
applications/staticProps/StaticAnalyser.hpp, |
47 |
+ |
applications/staticProps/StaticProps.cpp, |
48 |
+ |
applications/staticProps/StaticProps.ggo, |
49 |
+ |
applications/staticProps/StaticPropsCmd.c, |
50 |
+ |
applications/staticProps/StaticPropsCmd.h, visitors/Makefile, |
51 |
+ |
visitors/OtherVisitor.cpp, visitors/OtherVisitor.hpp: adding |
52 |
+ |
AtomNameVisitor to convert atom name to its base name; |
53 |
+ |
wrappingvisitor now wrap back to the center of the mass; adding |
54 |
+ |
P2OrderParameter into StaticProps |
55 |
+ |
|
56 |
+ |
2005-05-22 16:36 chuckv |
57 |
+ |
|
58 |
+ |
* samples/metals/nanorod/Au_nanoparticle_FCC.md, |
59 |
+ |
src/applications/nanoRodBuilder/Geometry.cpp, |
60 |
+ |
src/applications/nanoRodBuilder/GeometryBuilder.cpp, |
61 |
+ |
src/applications/nanoRodBuilder/GeometryFactory.cpp, |
62 |
+ |
src/applications/nanoRodBuilder/GeometryFactory.hpp, |
63 |
+ |
src/applications/nanoRodBuilder/nanorodBuilder.cpp, |
64 |
+ |
src/integrators/VelocityVerletIntegrator.cpp: Fix to print pressure |
65 |
+ |
tensor. |
66 |
+ |
|
67 |
+ |
2005-05-22 16:05 tim |
68 |
+ |
|
69 |
+ |
* src/: brains/Stats.cpp, brains/Stats.hpp, brains/Thermo.cpp, |
70 |
+ |
integrators/VelocityVerletIntegrator.cpp, io/Globals.cpp, |
71 |
+ |
io/Globals.hpp, io/SectionParserManager.cpp: adding keyword |
72 |
+ |
printPressureTensor |
73 |
+ |
|
74 |
+ |
2005-05-20 14:27 tim |
75 |
+ |
|
76 |
+ |
* src/integrators/NPrT.cpp: NPrT in progress |
77 |
+ |
|
78 |
+ |
2005-05-20 11:01 tim |
79 |
+ |
|
80 |
+ |
* src/: integrators/NPrT.cpp, io/Globals.cpp, |
81 |
+ |
utils/OOPSEConstant.hpp: NPrT in progress |
82 |
+ |
|
83 |
+ |
2005-05-19 16:31 tim |
84 |
+ |
|
85 |
+ |
* src/: brains/Thermo.cpp, brains/Thermo.hpp, integrators/NPAT.cpp, |
86 |
+ |
integrators/NPrT.cpp, integrators/NPrT.hpp, io/Globals.cpp, |
87 |
+ |
io/Globals.hpp: NPAT is working |
88 |
+ |
|
89 |
+ |
2005-05-19 10:49 tim |
90 |
+ |
|
91 |
+ |
* src/: UseTheForce/DarkSide/LJ.F90, integrators/Makefile, |
92 |
+ |
integrators/NPrT.cpp, io/Globals.cpp: fix bug in NPAT and NPrT |
93 |
+ |
|
94 |
+ |
2005-05-18 23:28 tim |
95 |
+ |
|
96 |
+ |
* src/: brains/Register.cpp, integrators/NPAT.cpp, |
97 |
+ |
integrators/NPAT.hpp, integrators/NPrT.cpp, integrators/NPrT.hpp, |
98 |
+ |
io/Globals.cpp, io/Globals.hpp: adding NPAT and NPrT integrators |
99 |
+ |
|
100 |
+ |
2005-05-18 14:06 chrisfen |
101 |
+ |
|
102 |
+ |
* forceFields/DUFF2.frc, src/UseTheForce/DarkSide/sticky.F90: just |
103 |
+ |
some tap changes |
104 |
+ |
|
105 |
+ |
2005-05-18 13:31 chrisfen |
106 |
+ |
|
107 |
+ |
* src/UseTheForce/: doForces.F90, DarkSide/electrostatic.F90, |
108 |
+ |
DarkSide/sticky.F90: Modifications to temper the dipolar strength |
109 |
+ |
in the first solvation shell for tap |
110 |
+ |
|
111 |
+ |
2005-05-18 07:35 chrisfen |
112 |
+ |
|
113 |
+ |
* samples/water/tap/: tap.in, tap.md, water.md: added a tap example |
114 |
+ |
for testing purposes |
115 |
+ |
|
116 |
+ |
2005-05-17 17:35 chrisfen |
117 |
+ |
|
118 |
+ |
* ChangeLog, forceFields/DUFF2.frc, samples/water/dimer/ssd.md, |
119 |
+ |
samples/water/dimer/water.md, src/UseTheForce/DUFF.cpp, |
120 |
+ |
src/UseTheForce/doForces.F90, |
121 |
+ |
src/UseTheForce/DarkSide/electrostatic.F90, |
122 |
+ |
src/UseTheForce/DarkSide/electrostatic_interface.F90, |
123 |
+ |
src/UseTheForce/DarkSide/sticky.F90: Modifications to tap. Also |
124 |
+ |
correcting changes to the previous merge that were not caught |
125 |
+ |
|
126 |
|
2005-05-16 23:20 chuckv |
127 |
|
|
128 |
|
* src/types/: DirectionalAtomType.cpp, DirectionalAtomType.hpp: |
5744 |
|
|
5745 |
|
2004-09-29 12:56 gezelter |
5746 |
|
|
5747 |
< |
* make/: Make.conf.in, Makefile.in: Working on make stuff |
5747 |
> |
* make/: Make.conf.in, Makefile.in, _files/style.css: Working on |
5748 |
> |
make stuff |
5749 |
|
|
5750 |
|
2004-09-29 12:46 tim |
5751 |
|
|
6011 |
|
src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, |
6012 |
|
src/visitors/RigidBodyVisitor.cpp, |
6013 |
|
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
6014 |
< |
src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, |
6014 |
> |
src/visitors/ZconsVisitor.hpp, make/Makefile, |
6015 |
> |
make/_files/style.css, samples/Makefile.in, |
6016 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, |
6017 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, |
6018 |
|
samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, |
6187 |
|
src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, |
6188 |
|
src/visitors/RigidBodyVisitor.cpp, |
6189 |
|
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
6190 |
< |
src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, |
6190 |
> |
src/visitors/ZconsVisitor.hpp, make/Makefile, |
6191 |
> |
make/_files/style.css, samples/Makefile.in, |
6192 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, |
6193 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, |
6194 |
|
samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, |