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tim |
1603 |
2004-10-18 23:34 tim |
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* src/math/Vector.hpp, test/math/RectMatrixTestCase.cpp: more bugs |
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are fixed in Vector class |
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2004-10-18 23:28 tim |
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* test/math/: RectMatrixTestCase.cpp, RectMatrixTestCase.hpp: fix |
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some bugs in RectMatrixTestCase |
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2004-10-18 23:21 tim |
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* src/math/Vector.hpp, test/math/RectMatrixTestCase.cpp, |
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test/math/RectMatrixTestCase.hpp, test/math/Vector3TestCase.cpp, |
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test/math/Vector3TestCase.hpp, test/math/VectorTestCase.cpp, |
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test/math/VectorTestCase.hpp: implement more test cases |
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2004-10-18 18:13 tim |
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* ChangeLog, make/Doxyfile, src/math/Matrix3x3d.hpp, |
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src/math/RectMatrix.hpp, src/math/SquareMatrix.hpp, |
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src/math/SquareMatrix3.hpp, src/math/Vector.hpp, |
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src/utils/StringTokenizer.hpp, test/math/Makefile, |
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test/math/VectorTestCase.cpp, test/math/VectorTestCase.hpp: more |
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tests on math library |
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2004-10-18 16:03 tim |
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* test/math/: Makefile, QuaternionTestCase.cpp, |
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QuaternionTestCase.hpp, RectMatrixTestCase.cpp, |
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SquareMatrix3TestCase.cpp, Vector3TestCase.cpp, |
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Vector3TestCase.hpp, VectorTestCase.cpp, VectorTestCase.hpp: adding |
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more testing units |
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2004-10-18 12:07 tim |
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* src/: brains/SimSetup.hpp, io/FileReader.hpp, math/Euler3.cpp, |
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math/Euler3.hpp, math/Quaternion.hpp, math/SquareMatrix3.hpp, |
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math/Vector3.hpp, types/ShapeType.cpp, types/ShapeType.hpp, |
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utils/GenericFactory.hpp: fix some bugs in Quaternion class |
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42 |
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2004-10-18 11:30 gezelter |
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* src/math/: RealSphericalHarmonic.cpp, RealSphericalHarmonic.hpp: |
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Your basic run of the mill real-valued versions of Y_l^m(\theta, |
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\phi) |
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2004-10-18 11:29 gezelter |
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* src/: math/Makefile, math/Matrix3x3d.hpp, math/Vector3.hpp, |
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types/Makefile, types/ShapeType.cpp, types/ShapeType.hpp, |
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utils/StringUtils.cpp, utils/StringUtils.hpp: Working on getting |
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Shapes into OOPSE |
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2004-10-18 10:21 gezelter |
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* src/types/: ShapeType.cpp, ShapeType.hpp: Added ShapeType |
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2004-10-18 00:23 tim |
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* test/math/VectorTestCase.hpp: adding vector test case |
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63 |
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2004-10-18 00:23 tim |
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* src/utils/GenericFactory.hpp: adding generic factory and vector |
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test case |
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68 |
tim |
1594 |
2004-10-16 20:19 tim |
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* src/math/: Quaternion.hpp, RectMatrix.hpp, SquareMatrix.hpp, |
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SquareMatrix3.hpp, Vector.hpp, Vector3.hpp: math library in |
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progress |
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2004-10-15 20:31 tim |
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* src/math/Quaternion.hpp: add quaternion class |
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2004-10-15 16:11 tim |
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* test/io/: DUFF.frc, IfstrstreamTestCase.cpp, |
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IfstrstreamTestCase.hpp: adding test file |
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83 |
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2004-10-15 16:10 tim |
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85 |
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* src/io/basic_ifstrstream.hpp: fix a bunch of bugs |
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2004-10-15 15:42 tim |
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* src/io/basic_ifstrstream.hpp: change const_cast to statc_const |
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2004-10-15 15:35 tim |
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* src/io/basic_ifstrstream.hpp: fix a bug in basic_ifstrstream.hpp |
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2004-10-15 15:34 tim |
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* test/io/: IfstrstreamTestCase.cpp, Makefile: forget to use |
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namespace oopse |
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2004-10-15 14:38 chuckv |
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* configure, ac-tools/aclocal.m4: Changed optimization flags for |
103 |
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XLF and XLC. |
104 |
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105 |
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2004-10-15 13:28 tim |
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* test/io/: IfstrstreamTestCase.cpp, IfstrstreamTestCase.hpp: |
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adding ifstrstream test case |
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110 |
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2004-10-15 13:20 tim |
111 |
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112 |
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* src/io/basic_ifstrstream.hpp: fix include |
113 |
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114 |
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2004-10-15 13:18 tim |
115 |
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116 |
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* src/math/SquareMatrix.hpp: fix incompatible declaration in jacobi |
117 |
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118 |
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2004-10-15 13:17 tim |
119 |
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120 |
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* test/math/: Makefile, RectMatrixTestCase.cpp: adding Makefile |
121 |
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122 |
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2004-10-15 13:16 tim |
123 |
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124 |
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* test/io/: Makefile, ifstrstreamTestCase.cpp, |
125 |
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ifstrstreamTestCase.hpp: adding test case for ifstrstream |
126 |
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127 |
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2004-10-15 10:37 tim |
128 |
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129 |
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* test/io/: IOTest.cpp, ifstrstreamTestCase.cpp, |
130 |
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ifstrstreamTestCase.hpp: add ifstrstreamTestCase |
131 |
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132 |
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2004-10-15 10:20 tim |
133 |
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134 |
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* src/io/basic_ifstrstream.hpp: add checkFilename Option |
135 |
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136 |
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2004-10-15 10:19 tim |
137 |
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138 |
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* test/math/: RectMatrixTestCase.cpp, RectMatrixTestCase.hpp, |
139 |
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SquareMatrixTestCase.cpp, SquareMatrixTestCase.hpp: add |
140 |
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SquareMatrixTestCase class |
141 |
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142 |
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2004-10-15 02:52 tim |
143 |
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144 |
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* src/io/basic_ifstrstream.hpp: adding basic_ifstrstream |
145 |
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146 |
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2004-10-14 18:28 tim |
147 |
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148 |
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* src/math/: RectMatrix.hpp, SquareMatrix.hpp, SquareMatrix3.hpp, |
149 |
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Vector.hpp: math library in progress |
150 |
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151 |
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2004-10-14 18:27 tim |
152 |
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153 |
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* src/io/FileReader.hpp: FileReader in progress |
154 |
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155 |
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2004-10-13 18:53 tim |
156 |
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157 |
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* src/math/: RectMatrix.hpp, SquareMatrix.hpp: Matrix in progress, |
158 |
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test in isOrthogonal of SquareMatrix is failed by some reasons |
159 |
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160 |
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2004-10-13 17:28 tim |
161 |
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162 |
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* src/utils/: PropertyMap.cpp, PropertyMap.hpp: adding PropertyMap |
163 |
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class |
164 |
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165 |
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2004-10-13 17:27 tim |
166 |
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167 |
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* test/math/: MainTest.cpp, RectMatrixTestCase.cpp, |
168 |
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RectMatrixTestCase.hpp: adding testing unit |
169 |
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170 |
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2004-10-13 17:24 tim |
171 |
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172 |
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* src/math/: RectMatrix.hpp, Vector.hpp: adding RectMatrix |
173 |
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174 |
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2004-10-13 01:51 tim |
175 |
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176 |
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* src/math/: SquareMatrix.hpp, SquareMatrix3.hpp, Vector.hpp, |
177 |
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Vector3.hpp: refactory vector and matrix classes |
178 |
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179 |
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2004-10-13 01:50 tim |
180 |
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181 |
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* src/math/Vector3d.hpp: Remove some Makefile.in |
182 |
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183 |
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2004-10-12 18:57 tim |
184 |
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185 |
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* src/math/: Matrix3x3d.hpp, Vector3d.hpp: add Vector3d.hpp and |
186 |
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Matrix3x3d.hpp |
187 |
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188 |
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2004-10-12 14:08 tim |
189 |
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190 |
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* doc/: cppstyle.html, style.css: adding c++ coding style |
191 |
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192 |
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2004-10-11 17:15 tim |
193 |
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194 |
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* src/: constraints/AbstractClasses.hpp, |
195 |
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integrators/AbstractClasses.hpp, primitives/AbstractClasses.hpp: |
196 |
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change #include "mpi.h" to #include <mpi.h> in AbstractClasses.hpp |
197 |
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198 |
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2004-10-11 16:54 tim |
199 |
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200 |
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* scripts/filepp: fix a bug in filepp |
201 |
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202 |
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2004-10-11 16:13 tim |
203 |
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204 |
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* make/Makefile.in: using filepp to generate dependencies instead |
205 |
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of compilers |
206 |
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207 |
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2004-10-11 16:10 tim |
208 |
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209 |
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* scripts/filepp: filepp can be used to generate dependencies for |
210 |
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c/c++ now |
211 |
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212 |
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2004-10-11 13:40 tim |
213 |
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214 |
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* make/Makefile.in: remove -module from F90Options |
215 |
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216 |
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2004-10-11 13:01 tim |
217 |
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218 |
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* make/Makefile.in: adding rules to move fortran 90 module to |
219 |
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target directory |
220 |
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221 |
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2004-10-11 10:43 gezelter |
222 |
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223 |
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* make/Makefile.in: fixed makefile.in |
224 |
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225 |
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2004-10-11 09:51 tim |
226 |
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227 |
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* scripts/filepp: remove "use bytes" which causes problem in sgi |
228 |
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machine |
229 |
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230 |
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2004-10-11 09:26 tim |
231 |
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232 |
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* forceFields/Makefile: add Makefile |
233 |
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234 |
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2004-10-11 09:23 tim |
235 |
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236 |
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* samples/: water/dimer/Makefile, water/spce/Makefile, |
237 |
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water/ssd/Makefile, water/ssde/Makefile, water/tip3p_ice/Makefile, |
238 |
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water/tip4p/Makefile, zcons/Makefile: fix Makefile under water |
239 |
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directory |
240 |
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241 |
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2004-10-11 09:23 tim |
242 |
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243 |
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* samples/argon/Makefile: remove argon.dump and argon.eor from |
244 |
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Makefile |
245 |
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246 |
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2004-10-09 01:01 tim |
247 |
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248 |
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* samples/: alkane/Makefile.in, argon/Makefile.in, |
249 |
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lipid/Makefile.in, metals/Makefile.in, minimizer/Makefile.in: |
250 |
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Remove some Makefile.in |
251 |
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252 |
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2004-10-08 18:15 tim |
253 |
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254 |
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* make/Makefile.in: [no log message] |
255 |
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256 |
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2004-10-08 17:51 tim |
257 |
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258 |
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* make/Makefile.in: fix make install |
259 |
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260 |
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2004-10-08 17:10 tim |
261 |
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262 |
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* make/Makefile.in: adding make install |
263 |
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264 |
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2004-10-08 17:04 tim |
265 |
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266 |
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* samples/: alkane/Makefile, argon/Makefile, lipid/Makefile, |
267 |
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metals/Makefile, minimizer/Makefile, water/Makefile.in, |
268 |
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water/dimer/Makefile, water/dimer/Makefile.in, water/spce/Makefile, |
269 |
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water/spce/Makefile.in, water/ssd/Makefile, water/ssd/Makefile.in, |
270 |
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water/ssde/Makefile, water/ssde/Makefile.in, |
271 |
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water/tip3p_ice/Makefile, water/tip3p_ice/Makefile.in, |
272 |
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water/tip4p/Makefile, water/tip4p/Makefile.in, zcons/Makefile, |
273 |
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zcons/Makefile.in: add Makefile to sample directory |
274 |
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275 |
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2004-10-06 18:03 gezelter |
276 |
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277 |
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* src/utils/: getopt.c, getopt1.c, gnugetopt.h: moved the getopt |
278 |
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stuff |
279 |
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280 |
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2004-10-06 18:03 gezelter |
281 |
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282 |
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* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
283 |
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make/Doxyfile, src/applications/getopt.c, |
284 |
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src/applications/getopt1.c, src/applications/gnugetopt.h: more |
285 |
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build fixes |
286 |
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287 |
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2004-10-06 17:20 tim |
288 |
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289 |
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* make/: Doxyfile, Makefile.in: adding doxygen configuration file |
290 |
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291 |
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2004-10-06 17:19 tim |
292 |
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293 |
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* scripts/filepp: filepp can handle different fortran module case |
294 |
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and suffix |
295 |
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296 |
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2004-10-06 16:27 gezelter |
297 |
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298 |
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* src/restraints/Restraints.cpp: Chris doesn't know about the |
299 |
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OOPSE-2.0 directory structure yet |
300 |
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301 |
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2004-10-06 16:27 gezelter |
302 |
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303 |
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* ChangeLog: Yeah yeah, we'lll get around to it later |
304 |
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305 |
gezelter |
1536 |
2004-10-06 16:22 gezelter |
306 |
gezelter |
1490 |
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307 |
tim |
1594 |
* configure, ac-tools/configure.in, ac-tools/fortran90.m4, |
308 |
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make/Makefile.in: cleaning up build process |
309 |
gezelter |
1490 |
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310 |
tim |
1594 |
2004-10-06 15:01 chrisfen |
311 |
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312 |
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* src/restraints/Restraints.cpp: made the file reading in |
313 |
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restraints more intelligent - no longer gives uninformative seg |
314 |
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faults |
315 |
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316 |
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2004-10-06 14:55 gezelter |
317 |
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318 |
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* src/applications/simpleBuilder/Make.ftemp.old: cleaning up |
319 |
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320 |
gezelter |
1536 |
2004-10-06 14:51 gezelter |
321 |
gezelter |
1490 |
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322 |
tim |
1594 |
* LICENSE, MPIobj/dummy, make/Makefile, obj/dummy, |
323 |
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scripts/cleanSrc, src/brains/Makedepend: Cleaning up a bit |
324 |
gezelter |
1490 |
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325 |
tim |
1594 |
2004-10-06 13:53 tim |
326 |
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327 |
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* make/: Makefile, Makefile.in: fix make statistics |
328 |
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329 |
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2004-10-06 13:18 tim |
330 |
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331 |
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* make/: Makefile, Makefile.in: adding GNU make functions to |
332 |
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combine all of the static libraries to a big library |
333 |
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334 |
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2004-10-05 17:57 tim |
335 |
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336 |
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* make/: Makefile, Makefile.in: adding shared library flag |
337 |
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338 |
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2004-10-05 14:37 tim |
339 |
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340 |
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* src/: Makefile, UseTheForce/Makefile, |
341 |
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UseTheForce/mpiSimulation_module.F90, |
342 |
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UseTheForce/DarkSide/Makefile, |
343 |
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UseTheForce/DarkSide/mpiSimulation_module.F90, math/Makefile: move |
344 |
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mpiSimulation_module to DarkSide |
345 |
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346 |
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2004-10-05 14:35 tim |
347 |
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348 |
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* make/: Makefile, Makefile.in: building MPI version;using static |
349 |
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library instead of shared library |
350 |
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351 |
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2004-10-05 09:14 tim |
352 |
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353 |
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* make/: Makefile, Makefile.in: pass __FORTRAN90 instead of __F90 |
354 |
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to filepp |
355 |
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356 |
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2004-10-04 15:56 tim |
357 |
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358 |
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* make/: Makefile, Makefile.in: add make cvslog |
359 |
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360 |
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2004-10-04 11:24 gezelter |
361 |
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362 |
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* make/: Makefile, Makefile.in: more work on the parallel build |
363 |
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364 |
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2004-10-04 11:06 gezelter |
365 |
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366 |
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* make/: Makefile, Makefile.in: changes to backport declare flags |
367 |
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368 |
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2004-10-04 10:27 gezelter |
369 |
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370 |
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* src/UseTheForce/: ForceFields.hpp, Shapes_FF.cpp, |
371 |
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DarkSide/Makefile, DarkSide/calc_shapes.F90: Started work merging |
372 |
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shapes |
373 |
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374 |
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2004-10-01 23:40 tim |
375 |
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376 |
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* scripts/: filepp, sfmakedepend: remove sfmakedepend from cvs tree |
377 |
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378 |
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2004-10-01 23:22 tim |
379 |
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380 |
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* make/: Makefile, Makefile.in: add oopse_ as library prefix |
381 |
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382 |
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2004-10-01 16:59 tim |
383 |
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384 |
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* make/: Makefile, Makefile.in: fix a space trimming bug in filepp |
385 |
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386 |
gezelter |
1536 |
2004-10-01 16:22 gezelter |
387 |
gezelter |
1490 |
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388 |
tim |
1594 |
* Makefile, ac-tools/aclocal.m4, make/Makefile, make/Makefile.in: A |
389 |
|
|
few minor build changes |
390 |
gezelter |
1490 |
|
391 |
tim |
1594 |
2004-10-01 16:11 tim |
392 |
|
|
|
393 |
|
|
* scripts/filepp: adding fortran90 make dependency tool |
394 |
|
|
|
395 |
|
|
2004-09-30 10:41 tim |
396 |
|
|
|
397 |
|
|
* make/: Makefile, Makefile.in: make clean is smart enough to only |
398 |
|
|
remove object files belong to current package. turn off silent |
399 |
|
|
mode |
400 |
|
|
|
401 |
|
|
2004-09-29 16:55 tim |
402 |
|
|
|
403 |
|
|
* src/: Makefile, UseTheForce/Makefile, |
404 |
|
|
UseTheForce/DarkSide/Makefile, applications/dump2Xyz/Makefile, |
405 |
|
|
applications/oopse/Makefile, applications/simpleBuilder/Makefile, |
406 |
|
|
brains/Makedepend, brains/Makefile, constraints/Makefile, |
407 |
|
|
integrators/Makefile, io/Makefile, math/Makefile, |
408 |
|
|
minimizers/Makefile, primitives/Makefile, profiling/Makefile, |
409 |
|
|
restraints/Makefile, types/Makefile, utils/Makefile, |
410 |
|
|
visitors/Makefile: define DEV_ROOT as relative path |
411 |
|
|
|
412 |
|
|
2004-09-29 16:54 tim |
413 |
|
|
|
414 |
|
|
* make/: Makefile, Makefile.in: get the relative path by shell |
415 |
|
|
script |
416 |
|
|
|
417 |
|
|
2004-09-29 16:32 tim |
418 |
|
|
|
419 |
|
|
* make/Makefile: eliminate DEV_ROOT by relative path |
420 |
|
|
|
421 |
|
|
2004-09-29 13:37 tim |
422 |
|
|
|
423 |
|
|
* make/Makefile.in: add PackageLibs; fix dependency rule |
424 |
|
|
|
425 |
gezelter |
1536 |
2004-09-29 12:57 gezelter |
426 |
gezelter |
1490 |
|
427 |
gezelter |
1536 |
* configure, ac-tools/configure.in: updates |
428 |
gezelter |
1490 |
|
429 |
tim |
1594 |
2004-09-29 12:56 gezelter |
430 |
|
|
|
431 |
tim |
1603 |
* make/: Make.conf.in, Makefile.in: Working on make stuff |
432 |
tim |
1594 |
|
433 |
gezelter |
1536 |
2004-09-29 12:46 tim |
434 |
gezelter |
1490 |
|
435 |
gezelter |
1536 |
* Makefile: If makefile does not exist, print error message |
436 |
gezelter |
1490 |
|
437 |
tim |
1594 |
2004-09-29 12:12 tim |
438 |
|
|
|
439 |
|
|
* make/: Make.conf.in, Makefile: fix dependencies rule |
440 |
|
|
|
441 |
gezelter |
1536 |
2004-09-29 10:58 gezelter |
442 |
gezelter |
1490 |
|
443 |
tim |
1594 |
* Makefile, make/Makefile: still working on build process |
444 |
gezelter |
1490 |
|
445 |
tim |
1594 |
2004-09-29 10:00 tim |
446 |
|
|
|
447 |
|
|
* make/Makefile: add print statment to rules |
448 |
|
|
|
449 |
|
|
2004-09-29 09:59 tim |
450 |
|
|
|
451 |
|
|
* src/: UseTheForce/Makefile, UseTheForce/DarkSide/Makefile, |
452 |
|
|
applications/dump2Xyz/Makefile, applications/oopse/Makefile, |
453 |
|
|
applications/simpleBuilder/Makefile, brains/Makefile, |
454 |
|
|
constraints/Makefile, integrators/Makefile, io/Makefile, |
455 |
|
|
math/Makefile, minimizers/Makefile, primitives/Makefile, |
456 |
|
|
profiling/Makefile, restraints/Makefile, types/Makefile, |
457 |
|
|
utils/Makefile, visitors/Makefile: change Makefile to relative path |
458 |
|
|
|
459 |
|
|
2004-09-28 21:55 tim |
460 |
|
|
|
461 |
|
|
* src/utils/: StringUtils.c, StringUtils.h: remove StringUtils.c |
462 |
|
|
which cause headache in bulding libutils |
463 |
|
|
|
464 |
|
|
2004-09-28 18:24 tim |
465 |
|
|
|
466 |
|
|
* src/applications/: BaseLattice.cpp, BaseLattice.hpp, |
467 |
|
|
Dump2XYZ.cpp, Dump2XYZ.ggo, Dump2XYZCmd.c, Dump2XYZCmd.h, |
468 |
|
|
Lattice.cpp, Lattice.hpp, LatticeCreator.cpp, LatticeCreator.hpp, |
469 |
|
|
LatticeFactory.cpp, LatticeFactory.hpp, MoLocator.cpp, |
470 |
|
|
MoLocator.hpp, Vector3d.hpp, cmdline.c, cmdline.h, nanoBuilder.cpp, |
471 |
|
|
nanoBuilder.hpp, oopse.cpp, simpleBuilder.cpp, simpleBuilder.ggo, |
472 |
|
|
simpleBuilderCmd.c, simpleBuilderCmd.h, dump2Xyz/Dump2XYZ.cpp, |
473 |
|
|
dump2Xyz/Dump2XYZ.ggo, dump2Xyz/Dump2XYZCmd.c, |
474 |
|
|
dump2Xyz/Dump2XYZCmd.h, dump2Xyz/Makefile, oopse/Makefile, |
475 |
|
|
oopse/oopse.cpp, simpleBuilder/BaseLattice.cpp, |
476 |
|
|
simpleBuilder/BaseLattice.hpp, simpleBuilder/Lattice.cpp, |
477 |
|
|
simpleBuilder/Lattice.hpp, simpleBuilder/LatticeCreator.cpp, |
478 |
|
|
simpleBuilder/LatticeCreator.hpp, simpleBuilder/LatticeFactory.cpp, |
479 |
|
|
simpleBuilder/LatticeFactory.hpp, simpleBuilder/Make.ftemp.old, |
480 |
|
|
simpleBuilder/Makefile, simpleBuilder/MoLocator.cpp, |
481 |
|
|
simpleBuilder/MoLocator.hpp, simpleBuilder/Vector3d.hpp, |
482 |
|
|
simpleBuilder/simpleBuilder.cpp, simpleBuilder/simpleBuilder.ggo, |
483 |
|
|
simpleBuilder/simpleBuilderCmd.c, simpleBuilder/simpleBuilderCmd.h: |
484 |
|
|
change directory structure of application. Every executable file is |
485 |
|
|
replaced in seperate directory |
486 |
|
|
|
487 |
|
|
2004-09-28 17:15 gezelter |
488 |
|
|
|
489 |
|
|
* lib/dummy: Keep that lib around, please. |
490 |
|
|
|
491 |
gezelter |
1536 |
2004-09-28 17:14 gezelter |
492 |
gezelter |
1490 |
|
493 |
tim |
1594 |
* Makefile, configure, ac-tools/configure.in, make/Make.conf.in: |
494 |
|
|
starting a configure version |
495 |
gezelter |
1490 |
|
496 |
tim |
1594 |
2004-09-28 16:08 tim |
497 |
|
|
|
498 |
|
|
* src/: UseTheForce/Makefile, UseTheForce/notifyCutoffs.F90, |
499 |
|
|
UseTheForce/DarkSide/Makefile, |
500 |
|
|
UseTheForce/DarkSide/notifyCutoffs.F90, |
501 |
|
|
UseTheForce/DarkSide/simulation_module.F90, brains/Makedepend, |
502 |
|
|
brains/Makefile, brains/simulation_module.F90: move fortran files |
503 |
|
|
around to solve dependency problem |
504 |
|
|
|
505 |
gezelter |
1536 |
2004-09-28 15:43 tim |
506 |
gezelter |
1490 |
|
507 |
tim |
1594 |
* Makefile, src/UseTheForce/ForceFields.hpp, |
508 |
|
|
src/UseTheForce/Makefile, src/applications/BaseLattice.hpp, |
509 |
|
|
src/applications/Makedepend, src/applications/Makefile, |
510 |
|
|
src/brains/Makedepend, src/brains/simulation_module.F90, |
511 |
|
|
src/integrators/AllIntegrator.hpp, src/math/Euler3.cpp, |
512 |
|
|
src/math/Makefile, src/minimizers/OOPSEMinimizer.cpp, |
513 |
|
|
src/utils/Makefile: [no log message] |
514 |
gezelter |
1490 |
|
515 |
tim |
1594 |
2004-09-28 15:41 tim |
516 |
|
|
|
517 |
|
|
* make/Makefile, scripts/sfmakedepend: fix fortran dependency |
518 |
|
|
problem |
519 |
|
|
|
520 |
|
|
2004-09-28 11:13 tim |
521 |
|
|
|
522 |
|
|
* make/Makefile, src/io/BASSlex.l, src/io/BASSyacc.y, |
523 |
|
|
src/io/Makefile: add yacc and lex rules |
524 |
|
|
|
525 |
|
|
2004-09-27 15:24 tim |
526 |
|
|
|
527 |
|
|
* make/Makefile: adding include path to F90Options |
528 |
|
|
|
529 |
|
|
2004-09-27 15:13 tim |
530 |
|
|
|
531 |
|
|
* make/Makefile: change suffix from .cc to .cpp |
532 |
|
|
|
533 |
|
|
2004-09-24 11:27 tim |
534 |
|
|
|
535 |
|
|
* src/: UseTheForce/DUFF.cpp, UseTheForce/EAM_FF.cpp, |
536 |
|
|
UseTheForce/ForceFields.cpp, UseTheForce/ForceFields.hpp, |
537 |
|
|
UseTheForce/LJFF.cpp, UseTheForce/WATER.cpp, |
538 |
|
|
UseTheForce/do_Forces.F90, UseTheForce/fortranWrapDefines.hpp, |
539 |
|
|
UseTheForce/fortranWrappers.cpp, UseTheForce/fortranWrappers.hpp, |
540 |
|
|
UseTheForce/mpiForceField.c, UseTheForce/mpiSimulation_module.F90, |
541 |
|
|
UseTheForce/DarkSide/calc_LJ_FF.F90, |
542 |
|
|
UseTheForce/DarkSide/notifyCutoffs.F90, |
543 |
|
|
UseTheForce/DarkSide/switch_module.F90, |
544 |
|
|
applications/BaseLattice.cpp, applications/Dump2XYZ.cpp, |
545 |
|
|
applications/Dump2XYZCmd.c, applications/Lattice.cpp, |
546 |
|
|
applications/Lattice.hpp, applications/LatticeCreator.cpp, |
547 |
|
|
applications/LatticeCreator.hpp, applications/LatticeFactory.cpp, |
548 |
|
|
applications/MoLocator.cpp, applications/MoLocator.hpp, |
549 |
|
|
applications/cmdline.c, applications/nanoBuilder.cpp, |
550 |
|
|
applications/oopse.cpp, applications/simpleBuilder.cpp, |
551 |
|
|
applications/simpleBuilderCmd.c, brains/Exclude.cpp, |
552 |
|
|
brains/ForceFields.cpp, brains/SimInfo.cpp, brains/SimInfo.hpp, |
553 |
|
|
brains/SimSetup.cpp, brains/SimSetup.hpp, brains/SimState.cpp, |
554 |
|
|
brains/SkipList.cpp, brains/Thermo.cpp, brains/Thermo.hpp, |
555 |
|
|
brains/mpiSimulation.cpp, brains/mpiSimulation.hpp, |
556 |
|
|
constraints/AbstractClasses.hpp, constraints/ZConstraint.cpp, |
557 |
|
|
integrators/AbstractClasses.hpp, integrators/Integrator.cpp, |
558 |
|
|
integrators/Integrator.hpp, integrators/NPT.cpp, |
559 |
|
|
integrators/NPTf.cpp, integrators/NPTi.cpp, integrators/NPTxyz.cpp, |
560 |
|
|
integrators/NVT.cpp, io/BASS_interface.cpp, io/BASS_parse.c, |
561 |
|
|
io/DumpReader.cpp, io/DumpWriter.cpp, io/Globals.cpp, |
562 |
|
|
io/Globals.hpp, io/InitializeFromFile.cpp, io/LinkedAssign.cpp, |
563 |
|
|
io/LinkedCommand.cpp, io/ReadWrite.hpp, io/StatWriter.cpp, |
564 |
|
|
io/ZConsReader.cpp, io/ZConsReader.hpp, io/ZConsWriter.cpp, |
565 |
|
|
io/ZConsWriter.hpp, io/interface.c, io/make_nodes.c, |
566 |
|
|
io/make_nodes.h, io/mpiBASS.c, io/mpiBASS.h, io/parse_interface.h, |
567 |
|
|
io/parse_tree.c, io/parse_tree.h, math/Euler3.cpp, math/MatVec3.c, |
568 |
|
|
math/MatVec3.h, math/randomSPRNG.cpp, |
569 |
|
|
minimizers/CGFamilyMinimizer.cpp, minimizers/OOPSEMinimizer.cpp, |
570 |
|
|
minimizers/OOPSEMinimizer.hpp, minimizers/PRCG.cpp, |
571 |
|
|
minimizers/SDMinimizer.cpp, primitives/AbstractClasses.hpp, |
572 |
|
|
primitives/Atom.cpp, primitives/Atom.hpp, primitives/Bend.cpp, |
573 |
|
|
primitives/BendExtensions.cpp, primitives/Bond.cpp, |
574 |
|
|
primitives/BondExtensions.cpp, primitives/CutoffGroup.hpp, |
575 |
|
|
primitives/DirectionalAtom.cpp, primitives/DirectionalAtom.hpp, |
576 |
|
|
primitives/GhostBend.cpp, primitives/Molecule.cpp, |
577 |
|
|
primitives/Molecule.hpp, primitives/RigidBody.cpp, |
578 |
|
|
primitives/RigidBody.hpp, primitives/SRI.hpp, |
579 |
|
|
primitives/StuntDouble.cpp, primitives/StuntDouble.hpp, |
580 |
|
|
primitives/Torsion.cpp, primitives/TorsionExtensions.cpp, |
581 |
|
|
profiling/mdProfile.cpp, restraints/Restraints.cpp, |
582 |
|
|
restraints/Restraints.hpp, types/AtomStamp.cpp, |
583 |
|
|
types/AtomStamp.hpp, types/BendStamp.cpp, types/BendStamp.hpp, |
584 |
|
|
types/BondStamp.cpp, types/BondStamp.hpp, types/Component.cpp, |
585 |
|
|
types/CutoffGroupStamp.cpp, types/CutoffGroupStamp.hpp, |
586 |
|
|
types/MakeStamps.cpp, types/MakeStamps.hpp, |
587 |
|
|
types/MoleculeStamp.cpp, types/MoleculeStamp.hpp, |
588 |
|
|
types/RigidBodyStamp.cpp, types/RigidBodyStamp.hpp, |
589 |
|
|
types/TorsionStamp.cpp, types/TorsionStamp.hpp, |
590 |
|
|
types/ZconStamp.cpp, types/ZconStamp.hpp, utils/GenericData.cpp, |
591 |
|
|
utils/StreamTokenizer.cpp, utils/StringUtils.c, |
592 |
|
|
utils/StringUtils.cpp, utils/Utility.cpp, utils/fError.c, |
593 |
|
|
utils/simError.c, visitors/AtomVisitor.cpp, |
594 |
|
|
visitors/AtomVisitor.hpp, visitors/CompositeVisitor.cpp, |
595 |
|
|
visitors/CompositeVisitor.hpp, visitors/OtherVisitor.cpp, |
596 |
|
|
visitors/OtherVisitor.hpp, visitors/RigidBodyVisitor.cpp, |
597 |
|
|
visitors/RigidBodyVisitor.hpp, visitors/ZconsVisitor.cpp, |
598 |
|
|
visitors/ZconsVisitor.hpp: change the #include in source files |
599 |
|
|
|
600 |
gezelter |
1536 |
2004-09-23 23:16 gezelter |
601 |
gezelter |
1490 |
|
602 |
gezelter |
1536 |
* AUTHORS, ChangeLog, LICENSE, Makefile, README, configure, |
603 |
tim |
1594 |
src/Makefile, src/config.h.in, src/constraints/AbstractClasses.hpp, |
604 |
|
|
src/constraints/Makefile, src/constraints/ZConstraint.cpp, |
605 |
|
|
src/UseTheForce/DUFF.cpp, src/UseTheForce/EAM_FF.cpp, |
606 |
|
|
src/UseTheForce/ForceFields.cpp, src/UseTheForce/ForceFields.hpp, |
607 |
|
|
src/UseTheForce/LJFF.cpp, src/UseTheForce/Makefile, |
608 |
|
|
src/UseTheForce/WATER.cpp, src/UseTheForce/do_Forces.F90, |
609 |
|
|
src/UseTheForce/fForceField.h, |
610 |
|
|
src/UseTheForce/fSwitchingFunction.h, |
611 |
|
|
src/UseTheForce/fortranWrapDefines.hpp, |
612 |
|
|
src/UseTheForce/fortranWrappers.cpp, |
613 |
|
|
src/UseTheForce/fortranWrappers.hpp, |
614 |
|
|
src/UseTheForce/mpiComponentPlan.h, |
615 |
|
|
src/UseTheForce/mpiForceField.c, src/UseTheForce/mpiForceField.h, |
616 |
|
|
src/UseTheForce/mpiSimulation_module.F90, |
617 |
|
|
src/UseTheForce/wrappers.F90, src/UseTheForce/DarkSide/Makefile, |
618 |
|
|
src/UseTheForce/DarkSide/atype_module.F90, |
619 |
|
|
src/UseTheForce/DarkSide/calc_LJ_FF.F90, |
620 |
|
|
src/UseTheForce/DarkSide/calc_charge_charge.F90, |
621 |
|
|
src/UseTheForce/DarkSide/calc_dipole_dipole.F90, |
622 |
|
|
src/UseTheForce/DarkSide/calc_eam.F90, |
623 |
|
|
src/UseTheForce/DarkSide/calc_gb.F90, |
624 |
|
|
src/UseTheForce/DarkSide/calc_reaction_field.F90, |
625 |
|
|
src/UseTheForce/DarkSide/calc_sticky_pair.F90, |
626 |
|
|
src/UseTheForce/DarkSide/force_globals.F90, |
627 |
|
|
src/UseTheForce/DarkSide/neighborLists.F90, |
628 |
|
|
src/UseTheForce/DarkSide/notifyCutoffs.F90, |
629 |
|
|
src/UseTheForce/DarkSide/switch_module.F90, |
630 |
|
|
src/io/BASS_interface.h, src/io/BASS_parse.c, src/io/BASS_parse.h, |
631 |
|
|
src/io/BASSlex.l, src/io/BASSyacc.y, src/io/DumpReader.cpp, |
632 |
|
|
src/io/DumpWriter.cpp, src/io/Globals.cpp, |
633 |
|
|
src/io/InitializeFromFile.cpp, src/io/LinkedAssign.hpp, |
634 |
|
|
src/io/LinkedCommand.cpp, src/io/LinkedCommand.hpp, |
635 |
|
|
src/io/Makefile, src/io/ReadWrite.hpp, src/io/StatWriter.cpp, |
636 |
|
|
src/io/ZConsReader.hpp, src/io/ZConsWriter.cpp, |
637 |
|
|
src/io/ZConsWriter.hpp, src/io/interface.c, src/io/make_nodes.c, |
638 |
|
|
src/io/make_nodes.h, src/io/mpiBASS.c, src/io/mpiBASS.h, |
639 |
|
|
src/io/node_list.h, src/io/parse_interface.h, src/io/parse_me.h, |
640 |
|
|
src/io/parse_tree.c, src/io/parse_tree.h, src/types/AtomStamp.cpp, |
641 |
|
|
src/types/AtomStamp.hpp, src/types/BendStamp.cpp, |
642 |
|
|
src/types/BendStamp.hpp, src/types/BondStamp.cpp, |
643 |
|
|
src/types/BondStamp.hpp, src/types/Component.cpp, |
644 |
|
|
src/types/Component.hpp, src/types/CutoffGroupStamp.cpp, |
645 |
|
|
src/types/CutoffGroupStamp.hpp, src/types/MakeStamps.cpp, |
646 |
|
|
src/types/MakeStamps.hpp, src/types/Makefile, |
647 |
|
|
src/types/MoleculeStamp.cpp, src/types/MoleculeStamp.hpp, |
648 |
|
|
src/types/RigidBodyStamp.cpp, src/types/RigidBodyStamp.hpp, |
649 |
|
|
src/types/TorsionStamp.cpp, src/types/TorsionStamp.hpp, |
650 |
|
|
src/types/ZconStamp.cpp, src/types/ZconStamp.hpp, |
651 |
|
|
src/applications/simpleBuilderCmd.h, src/brains/Exclude.cpp, |
652 |
|
|
src/brains/Exclude.hpp, src/brains/ForceFields.cpp, |
653 |
|
|
src/brains/Makedepend, src/brains/Makefile, src/brains/SimInfo.cpp, |
654 |
|
|
src/brains/SimInfo.hpp, src/brains/SimSetup.cpp, |
655 |
|
|
src/brains/SimSetup.hpp, src/brains/SimState.cpp, |
656 |
|
|
src/brains/SimState.hpp, src/brains/SkipList.cpp, |
657 |
|
|
src/brains/SkipList.hpp, src/brains/Thermo.cpp, |
658 |
|
|
src/brains/Thermo.hpp, src/brains/fSimulation.h, |
659 |
|
|
src/brains/mpiSimulation.cpp, src/brains/mpiSimulation.hpp, |
660 |
|
|
src/brains/simulation_module.F90, src/io/BASS_interface.cpp, |
661 |
|
|
src/io/Globals.hpp, src/io/LinkedAssign.cpp, |
662 |
|
|
src/io/ZConsReader.cpp, src/math/Euler3.cpp, src/math/Euler3.hpp, |
663 |
|
|
src/math/Makefile, src/math/MatVec3.c, src/math/MatVec3.h, |
664 |
|
|
src/math/mt19937ar.c, src/math/randomSPRNG.cpp, |
665 |
|
|
src/math/randomSPRNG.hpp, src/minimizers/CGFamilyMinimizer.cpp, |
666 |
|
|
src/minimizers/Makefile, src/minimizers/MinimizerParameterSet.hpp, |
667 |
|
|
src/minimizers/OOPSEMinimizer.cpp, |
668 |
|
|
src/minimizers/OOPSEMinimizer.hpp, src/minimizers/PRCG.cpp, |
669 |
|
|
src/minimizers/SDMinimizer.cpp, src/primitives/AbstractClasses.hpp, |
670 |
|
|
src/primitives/Atom.cpp, src/primitives/Atom.hpp, |
671 |
|
|
src/primitives/Bend.cpp, src/primitives/BendExtensions.cpp, |
672 |
|
|
src/primitives/Bond.cpp, src/primitives/BondExtensions.cpp, |
673 |
|
|
src/primitives/CutoffGroup.hpp, src/primitives/DirectionalAtom.cpp, |
674 |
|
|
src/primitives/DirectionalAtom.hpp, src/primitives/GhostBend.cpp, |
675 |
|
|
src/primitives/Makefile, src/primitives/Molecule.cpp, |
676 |
|
|
src/primitives/Molecule.hpp, src/primitives/RigidBody.cpp, |
677 |
|
|
src/primitives/RigidBody.hpp, src/primitives/SRI.hpp, |
678 |
|
|
src/primitives/StuntDouble.cpp, src/primitives/StuntDouble.hpp, |
679 |
|
|
src/primitives/Torsion.cpp, src/primitives/TorsionExtensions.cpp, |
680 |
|
|
src/restraints/Makefile, src/restraints/Restraints.cpp, |
681 |
|
|
src/restraints/Restraints.hpp, src/utils/GenericData.cpp, |
682 |
|
|
src/utils/GenericData.hpp, src/utils/Makefile, |
683 |
|
|
src/utils/StreamTokenizer.cpp, src/utils/StreamTokenizer.hpp, |
684 |
|
|
src/utils/StringUtils.c, src/utils/StringUtils.cpp, |
685 |
|
|
src/utils/StringUtils.h, src/utils/StringUtils.hpp, |
686 |
|
|
src/utils/TypeInfo.hpp, src/utils/Utility.cpp, |
687 |
|
|
src/utils/Utility.hpp, src/utils/definitions_module.F90, |
688 |
|
|
src/utils/fError.c, src/utils/oopseMPI_module.F90, |
689 |
|
|
src/utils/simError.c, src/utils/simError.h, |
690 |
|
|
src/utils/status_module.F90, src/utils/vector_class.F90, |
691 |
|
|
src/visitors/AtomVisitor.cpp, src/visitors/AtomVisitor.hpp, |
692 |
|
|
src/visitors/BaseVisitor.hpp, src/visitors/CompositeVisitor.cpp, |
693 |
|
|
src/visitors/CompositeVisitor.hpp, src/visitors/Makefile, |
694 |
|
|
src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, |
695 |
|
|
src/visitors/RigidBodyVisitor.cpp, |
696 |
|
|
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
697 |
tim |
1603 |
src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, |
698 |
tim |
1594 |
samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, |
699 |
|
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, |
700 |
|
|
samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, |
701 |
|
|
samples/metals/Au_nanoparticle.md, samples/metals/Makefile.in, |
702 |
|
|
samples/zcons/Makefile.in, samples/zcons/water.md, |
703 |
|
|
samples/zcons/zconsFixed.in, samples/zcons/zconsFixed.md, |
704 |
|
|
samples/zcons/zconsMoving.in, samples/zcons/zconsMoving.md, |
705 |
|
|
src/applications/BaseLattice.cpp, src/applications/BaseLattice.hpp, |
706 |
|
|
src/applications/Dump2XYZ.cpp, src/applications/Dump2XYZ.ggo, |
707 |
|
|
src/applications/Dump2XYZCmd.c, src/applications/Dump2XYZCmd.h, |
708 |
|
|
src/applications/Lattice.cpp, src/applications/Lattice.hpp, |
709 |
|
|
src/applications/LatticeCreator.cpp, |
710 |
|
|
src/applications/LatticeCreator.hpp, |
711 |
|
|
src/applications/LatticeFactory.cpp, |
712 |
|
|
src/applications/LatticeFactory.hpp, src/applications/Makedepend, |
713 |
|
|
src/applications/Makefile, src/applications/MoLocator.cpp, |
714 |
|
|
src/applications/MoLocator.hpp, src/applications/Vector3d.hpp, |
715 |
|
|
src/applications/cmdline.c, src/applications/cmdline.h, |
716 |
|
|
src/applications/getopt.c, src/applications/getopt1.c, |
717 |
|
|
src/applications/gnugetopt.h, src/applications/nanoBuilder.cpp, |
718 |
|
|
src/applications/nanoBuilder.hpp, src/applications/oopse.cpp, |
719 |
|
|
src/applications/quickLate.c, src/applications/simpleBuilder.cpp, |
720 |
|
|
src/applications/simpleBuilder.ggo, |
721 |
|
|
src/applications/simpleBuilderCmd.c, |
722 |
|
|
src/integrators/AbstractClasses.hpp, |
723 |
|
|
src/integrators/AllIntegrator.hpp, src/integrators/Integrator.cpp, |
724 |
|
|
src/integrators/Integrator.hpp, src/integrators/Makefile, |
725 |
|
|
src/integrators/NPT.cpp, src/integrators/NPTf.cpp, |
726 |
|
|
src/integrators/NPTi.cpp, src/integrators/NPTxyz.cpp, |
727 |
|
|
src/integrators/NVT.cpp, src/profiling/Makefile, |
728 |
|
|
src/profiling/mdProfile.cpp, src/profiling/mdProfile.hpp, |
729 |
|
|
src/profiling/timing.F90, samples/metals/Au_bulk.in, |
730 |
|
|
samples/metals/Au_nanoparticle.in, samples/metals/metals.md, |
731 |
|
|
samples/water/Makefile.in, samples/water/dimer/Makefile.in, |
732 |
|
|
samples/water/dimer/two.in, samples/water/dimer/two.md, |
733 |
|
|
samples/water/dimer/water.md, samples/water/spce/Makefile.in, |
734 |
|
|
samples/water/spce/spce.in, samples/water/spce/spce.md, |
735 |
|
|
samples/water/spce/water.md, samples/water/ssde/Makefile.in, |
736 |
|
|
samples/water/ssde/ssde.in, samples/water/ssde/ssde.md, |
737 |
|
|
samples/water/ssde/water.md, samples/water/tip3p_ice/Makefile.in, |
738 |
|
|
samples/water/tip3p_ice/tp3.in, samples/water/tip3p_ice/tp3.md, |
739 |
|
|
samples/water/tip3p_ice/water.md, samples/water/ssd/Makefile.in, |
740 |
|
|
samples/water/ssd/ssd.in, samples/water/ssd/ssd.md, |
741 |
|
|
samples/water/ssd/water.md, samples/water/tip4p/tp4.in, |
742 |
|
|
samples/water/tip4p/tp4.md, samples/water/tip4p/water.md, |
743 |
|
|
samples/alkane/Makefile.in, samples/alkane/alkanes.md, |
744 |
|
|
samples/alkane/butane.in, samples/alkane/butane.md, |
745 |
|
|
samples/argon/500.in, samples/argon/500.md, |
746 |
|
|
samples/argon/Makefile.in, samples/argon/ar864.in, |
747 |
|
|
samples/argon/ar864.md, samples/argon/argonNVT.in, |
748 |
|
|
samples/argon/argonNVT.md, samples/argon/lj.md, |
749 |
|
|
samples/lipid/5x5.in, samples/lipid/5x5.md, |
750 |
|
|
samples/lipid/Makefile.in, samples/lipid/lipid.md, |
751 |
|
|
samples/lipid/water.md, samples/minimizer/Makefile.in, |
752 |
|
|
samples/minimizer/WATER.frc, samples/minimizer/ssdEM.in, |
753 |
|
|
samples/minimizer/ssdEM.md, samples/minimizer/tip4p_two.in, |
754 |
|
|
samples/minimizer/tip4p_two.md, samples/minimizer/water.md, |
755 |
|
|
samples/water/tip4p/Makefile.in, forceFields/Ag.VC.funcfl, |
756 |
|
|
forceFields/Ag.u3.funcfl, forceFields/Ag.u6.funcfl, |
757 |
|
|
forceFields/Au.u6.funcfl, forceFields/Cu.VC.funcfl, |
758 |
|
|
forceFields/Cu.u3.funcfl, forceFields/Cu.u6.funcfl, |
759 |
|
|
forceFields/DUFF.frc, forceFields/DipoleTest.frc, |
760 |
|
|
forceFields/EAM.VC.frc, forceFields/EAM.frc, |
761 |
|
|
forceFields/EAM.u3.frc, forceFields/EAM.u6.frc, |
762 |
|
|
forceFields/Makefile.in, forceFields/Ni.u3.funcfl, |
763 |
|
|
forceFields/Ni.u6.funcfl, forceFields/Pd.VC.funcfl, |
764 |
|
|
forceFields/Pd.u6.funcfl, forceFields/Pt.u3.funcfl, |
765 |
|
|
forceFields/Pt.u6.funcfl, forceFields/WATER.frc, scripts/cleanSrc, |
766 |
|
|
scripts/cvs2cl.pl, scripts/makers, scripts/sfmakedepend, |
767 |
gezelter |
1536 |
ac-tools/Make.conf.in, ac-tools/aclocal.m4, ac-tools/config.guess, |
768 |
|
|
ac-tools/config.sub, ac-tools/configure.in, ac-tools/fortran90.m4, |
769 |
tim |
1594 |
ac-tools/install-sh, ac-tools/shtool, doc/OOPSE.pdf, |
770 |
|
|
forceFields/Al.VC.funcfl, forceFields/Au.VC.funcfl, |
771 |
|
|
forceFields/Au.u3.funcfl, forceFields/LJFF.frc, |
772 |
|
|
forceFields/Ni.VC.funcfl, forceFields/Pd.u3.funcfl, |
773 |
|
|
forceFields/Pt.VC.funcfl: Import of OOPSE v. 2.0 |
774 |
gezelter |
1490 |
|
775 |
gezelter |
1536 |
2004-09-23 23:16 gezelter |
776 |
gezelter |
1490 |
|
777 |
gezelter |
1536 |
* AUTHORS, ChangeLog, LICENSE, Makefile, README, configure, |
778 |
tim |
1594 |
src/Makefile, src/config.h.in, src/constraints/AbstractClasses.hpp, |
779 |
|
|
src/constraints/Makefile, src/constraints/ZConstraint.cpp, |
780 |
|
|
src/UseTheForce/DUFF.cpp, src/UseTheForce/EAM_FF.cpp, |
781 |
|
|
src/UseTheForce/ForceFields.cpp, src/UseTheForce/ForceFields.hpp, |
782 |
|
|
src/UseTheForce/LJFF.cpp, src/UseTheForce/Makefile, |
783 |
|
|
src/UseTheForce/WATER.cpp, src/UseTheForce/do_Forces.F90, |
784 |
|
|
src/UseTheForce/fForceField.h, |
785 |
|
|
src/UseTheForce/fSwitchingFunction.h, |
786 |
|
|
src/UseTheForce/fortranWrapDefines.hpp, |
787 |
|
|
src/UseTheForce/fortranWrappers.cpp, |
788 |
|
|
src/UseTheForce/fortranWrappers.hpp, |
789 |
|
|
src/UseTheForce/mpiComponentPlan.h, |
790 |
|
|
src/UseTheForce/mpiForceField.c, src/UseTheForce/mpiForceField.h, |
791 |
|
|
src/UseTheForce/mpiSimulation_module.F90, |
792 |
|
|
src/UseTheForce/wrappers.F90, src/UseTheForce/DarkSide/Makefile, |
793 |
|
|
src/UseTheForce/DarkSide/atype_module.F90, |
794 |
|
|
src/UseTheForce/DarkSide/calc_LJ_FF.F90, |
795 |
|
|
src/UseTheForce/DarkSide/calc_charge_charge.F90, |
796 |
|
|
src/UseTheForce/DarkSide/calc_dipole_dipole.F90, |
797 |
|
|
src/UseTheForce/DarkSide/calc_eam.F90, |
798 |
|
|
src/UseTheForce/DarkSide/calc_gb.F90, |
799 |
|
|
src/UseTheForce/DarkSide/calc_reaction_field.F90, |
800 |
|
|
src/UseTheForce/DarkSide/calc_sticky_pair.F90, |
801 |
|
|
src/UseTheForce/DarkSide/force_globals.F90, |
802 |
|
|
src/UseTheForce/DarkSide/neighborLists.F90, |
803 |
|
|
src/UseTheForce/DarkSide/notifyCutoffs.F90, |
804 |
|
|
src/UseTheForce/DarkSide/switch_module.F90, |
805 |
|
|
src/io/BASS_interface.h, src/io/BASS_parse.c, src/io/BASS_parse.h, |
806 |
|
|
src/io/BASSlex.l, src/io/BASSyacc.y, src/io/DumpReader.cpp, |
807 |
|
|
src/io/DumpWriter.cpp, src/io/Globals.cpp, |
808 |
|
|
src/io/InitializeFromFile.cpp, src/io/LinkedAssign.hpp, |
809 |
|
|
src/io/LinkedCommand.cpp, src/io/LinkedCommand.hpp, |
810 |
|
|
src/io/Makefile, src/io/ReadWrite.hpp, src/io/StatWriter.cpp, |
811 |
|
|
src/io/ZConsReader.hpp, src/io/ZConsWriter.cpp, |
812 |
|
|
src/io/ZConsWriter.hpp, src/io/interface.c, src/io/make_nodes.c, |
813 |
|
|
src/io/make_nodes.h, src/io/mpiBASS.c, src/io/mpiBASS.h, |
814 |
|
|
src/io/node_list.h, src/io/parse_interface.h, src/io/parse_me.h, |
815 |
|
|
src/io/parse_tree.c, src/io/parse_tree.h, src/types/AtomStamp.cpp, |
816 |
|
|
src/types/AtomStamp.hpp, src/types/BendStamp.cpp, |
817 |
|
|
src/types/BendStamp.hpp, src/types/BondStamp.cpp, |
818 |
|
|
src/types/BondStamp.hpp, src/types/Component.cpp, |
819 |
|
|
src/types/Component.hpp, src/types/CutoffGroupStamp.cpp, |
820 |
|
|
src/types/CutoffGroupStamp.hpp, src/types/MakeStamps.cpp, |
821 |
|
|
src/types/MakeStamps.hpp, src/types/Makefile, |
822 |
|
|
src/types/MoleculeStamp.cpp, src/types/MoleculeStamp.hpp, |
823 |
|
|
src/types/RigidBodyStamp.cpp, src/types/RigidBodyStamp.hpp, |
824 |
|
|
src/types/TorsionStamp.cpp, src/types/TorsionStamp.hpp, |
825 |
|
|
src/types/ZconStamp.cpp, src/types/ZconStamp.hpp, |
826 |
|
|
src/applications/simpleBuilderCmd.h, src/brains/Exclude.cpp, |
827 |
|
|
src/brains/Exclude.hpp, src/brains/ForceFields.cpp, |
828 |
|
|
src/brains/Makedepend, src/brains/Makefile, src/brains/SimInfo.cpp, |
829 |
|
|
src/brains/SimInfo.hpp, src/brains/SimSetup.cpp, |
830 |
|
|
src/brains/SimSetup.hpp, src/brains/SimState.cpp, |
831 |
|
|
src/brains/SimState.hpp, src/brains/SkipList.cpp, |
832 |
|
|
src/brains/SkipList.hpp, src/brains/Thermo.cpp, |
833 |
|
|
src/brains/Thermo.hpp, src/brains/fSimulation.h, |
834 |
|
|
src/brains/mpiSimulation.cpp, src/brains/mpiSimulation.hpp, |
835 |
|
|
src/brains/simulation_module.F90, src/io/BASS_interface.cpp, |
836 |
|
|
src/io/Globals.hpp, src/io/LinkedAssign.cpp, |
837 |
|
|
src/io/ZConsReader.cpp, src/math/Euler3.cpp, src/math/Euler3.hpp, |
838 |
|
|
src/math/Makefile, src/math/MatVec3.c, src/math/MatVec3.h, |
839 |
|
|
src/math/mt19937ar.c, src/math/randomSPRNG.cpp, |
840 |
|
|
src/math/randomSPRNG.hpp, src/minimizers/CGFamilyMinimizer.cpp, |
841 |
|
|
src/minimizers/Makefile, src/minimizers/MinimizerParameterSet.hpp, |
842 |
|
|
src/minimizers/OOPSEMinimizer.cpp, |
843 |
|
|
src/minimizers/OOPSEMinimizer.hpp, src/minimizers/PRCG.cpp, |
844 |
|
|
src/minimizers/SDMinimizer.cpp, src/primitives/AbstractClasses.hpp, |
845 |
|
|
src/primitives/Atom.cpp, src/primitives/Atom.hpp, |
846 |
|
|
src/primitives/Bend.cpp, src/primitives/BendExtensions.cpp, |
847 |
|
|
src/primitives/Bond.cpp, src/primitives/BondExtensions.cpp, |
848 |
|
|
src/primitives/CutoffGroup.hpp, src/primitives/DirectionalAtom.cpp, |
849 |
|
|
src/primitives/DirectionalAtom.hpp, src/primitives/GhostBend.cpp, |
850 |
|
|
src/primitives/Makefile, src/primitives/Molecule.cpp, |
851 |
|
|
src/primitives/Molecule.hpp, src/primitives/RigidBody.cpp, |
852 |
|
|
src/primitives/RigidBody.hpp, src/primitives/SRI.hpp, |
853 |
|
|
src/primitives/StuntDouble.cpp, src/primitives/StuntDouble.hpp, |
854 |
|
|
src/primitives/Torsion.cpp, src/primitives/TorsionExtensions.cpp, |
855 |
|
|
src/restraints/Makefile, src/restraints/Restraints.cpp, |
856 |
|
|
src/restraints/Restraints.hpp, src/utils/GenericData.cpp, |
857 |
|
|
src/utils/GenericData.hpp, src/utils/Makefile, |
858 |
|
|
src/utils/StreamTokenizer.cpp, src/utils/StreamTokenizer.hpp, |
859 |
|
|
src/utils/StringUtils.c, src/utils/StringUtils.cpp, |
860 |
|
|
src/utils/StringUtils.h, src/utils/StringUtils.hpp, |
861 |
|
|
src/utils/TypeInfo.hpp, src/utils/Utility.cpp, |
862 |
|
|
src/utils/Utility.hpp, src/utils/definitions_module.F90, |
863 |
|
|
src/utils/fError.c, src/utils/oopseMPI_module.F90, |
864 |
|
|
src/utils/simError.c, src/utils/simError.h, |
865 |
|
|
src/utils/status_module.F90, src/utils/vector_class.F90, |
866 |
|
|
src/visitors/AtomVisitor.cpp, src/visitors/AtomVisitor.hpp, |
867 |
|
|
src/visitors/BaseVisitor.hpp, src/visitors/CompositeVisitor.cpp, |
868 |
|
|
src/visitors/CompositeVisitor.hpp, src/visitors/Makefile, |
869 |
|
|
src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, |
870 |
|
|
src/visitors/RigidBodyVisitor.cpp, |
871 |
|
|
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
872 |
tim |
1603 |
src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, |
873 |
tim |
1594 |
samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, |
874 |
|
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, |
875 |
|
|
samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, |
876 |
|
|
samples/metals/Au_nanoparticle.md, samples/metals/Makefile.in, |
877 |
|
|
samples/zcons/Makefile.in, samples/zcons/water.md, |
878 |
|
|
samples/zcons/zconsFixed.in, samples/zcons/zconsFixed.md, |
879 |
|
|
samples/zcons/zconsMoving.in, samples/zcons/zconsMoving.md, |
880 |
|
|
src/applications/BaseLattice.cpp, src/applications/BaseLattice.hpp, |
881 |
|
|
src/applications/Dump2XYZ.cpp, src/applications/Dump2XYZ.ggo, |
882 |
|
|
src/applications/Dump2XYZCmd.c, src/applications/Dump2XYZCmd.h, |
883 |
|
|
src/applications/Lattice.cpp, src/applications/Lattice.hpp, |
884 |
|
|
src/applications/LatticeCreator.cpp, |
885 |
|
|
src/applications/LatticeCreator.hpp, |
886 |
|
|
src/applications/LatticeFactory.cpp, |
887 |
|
|
src/applications/LatticeFactory.hpp, src/applications/Makedepend, |
888 |
|
|
src/applications/Makefile, src/applications/MoLocator.cpp, |
889 |
|
|
src/applications/MoLocator.hpp, src/applications/Vector3d.hpp, |
890 |
|
|
src/applications/cmdline.c, src/applications/cmdline.h, |
891 |
|
|
src/applications/getopt.c, src/applications/getopt1.c, |
892 |
|
|
src/applications/gnugetopt.h, src/applications/nanoBuilder.cpp, |
893 |
|
|
src/applications/nanoBuilder.hpp, src/applications/oopse.cpp, |
894 |
|
|
src/applications/quickLate.c, src/applications/simpleBuilder.cpp, |
895 |
|
|
src/applications/simpleBuilder.ggo, |
896 |
|
|
src/applications/simpleBuilderCmd.c, |
897 |
|
|
src/integrators/AbstractClasses.hpp, |
898 |
|
|
src/integrators/AllIntegrator.hpp, src/integrators/Integrator.cpp, |
899 |
|
|
src/integrators/Integrator.hpp, src/integrators/Makefile, |
900 |
|
|
src/integrators/NPT.cpp, src/integrators/NPTf.cpp, |
901 |
|
|
src/integrators/NPTi.cpp, src/integrators/NPTxyz.cpp, |
902 |
|
|
src/integrators/NVT.cpp, src/profiling/Makefile, |
903 |
|
|
src/profiling/mdProfile.cpp, src/profiling/mdProfile.hpp, |
904 |
|
|
src/profiling/timing.F90, samples/metals/Au_bulk.in, |
905 |
|
|
samples/metals/Au_nanoparticle.in, samples/metals/metals.md, |
906 |
|
|
samples/water/Makefile.in, samples/water/dimer/Makefile.in, |
907 |
|
|
samples/water/dimer/two.in, samples/water/dimer/two.md, |
908 |
|
|
samples/water/dimer/water.md, samples/water/spce/Makefile.in, |
909 |
|
|
samples/water/spce/spce.in, samples/water/spce/spce.md, |
910 |
|
|
samples/water/spce/water.md, samples/water/ssde/Makefile.in, |
911 |
|
|
samples/water/ssde/ssde.in, samples/water/ssde/ssde.md, |
912 |
|
|
samples/water/ssde/water.md, samples/water/tip3p_ice/Makefile.in, |
913 |
|
|
samples/water/tip3p_ice/tp3.in, samples/water/tip3p_ice/tp3.md, |
914 |
|
|
samples/water/tip3p_ice/water.md, samples/water/ssd/Makefile.in, |
915 |
|
|
samples/water/ssd/ssd.in, samples/water/ssd/ssd.md, |
916 |
|
|
samples/water/ssd/water.md, samples/water/tip4p/tp4.in, |
917 |
|
|
samples/water/tip4p/tp4.md, samples/water/tip4p/water.md, |
918 |
|
|
samples/alkane/Makefile.in, samples/alkane/alkanes.md, |
919 |
|
|
samples/alkane/butane.in, samples/alkane/butane.md, |
920 |
|
|
samples/argon/500.in, samples/argon/500.md, |
921 |
|
|
samples/argon/Makefile.in, samples/argon/ar864.in, |
922 |
|
|
samples/argon/ar864.md, samples/argon/argonNVT.in, |
923 |
|
|
samples/argon/argonNVT.md, samples/argon/lj.md, |
924 |
|
|
samples/lipid/5x5.in, samples/lipid/5x5.md, |
925 |
|
|
samples/lipid/Makefile.in, samples/lipid/lipid.md, |
926 |
|
|
samples/lipid/water.md, samples/minimizer/Makefile.in, |
927 |
|
|
samples/minimizer/WATER.frc, samples/minimizer/ssdEM.in, |
928 |
|
|
samples/minimizer/ssdEM.md, samples/minimizer/tip4p_two.in, |
929 |
|
|
samples/minimizer/tip4p_two.md, samples/minimizer/water.md, |
930 |
|
|
samples/water/tip4p/Makefile.in, forceFields/Ag.VC.funcfl, |
931 |
|
|
forceFields/Ag.u3.funcfl, forceFields/Ag.u6.funcfl, |
932 |
|
|
forceFields/Au.u6.funcfl, forceFields/Cu.VC.funcfl, |
933 |
|
|
forceFields/Cu.u3.funcfl, forceFields/Cu.u6.funcfl, |
934 |
|
|
forceFields/DUFF.frc, forceFields/DipoleTest.frc, |
935 |
|
|
forceFields/EAM.VC.frc, forceFields/EAM.frc, |
936 |
|
|
forceFields/EAM.u3.frc, forceFields/EAM.u6.frc, |
937 |
|
|
forceFields/Makefile.in, forceFields/Ni.u3.funcfl, |
938 |
|
|
forceFields/Ni.u6.funcfl, forceFields/Pd.VC.funcfl, |
939 |
|
|
forceFields/Pd.u6.funcfl, forceFields/Pt.u3.funcfl, |
940 |
|
|
forceFields/Pt.u6.funcfl, forceFields/WATER.frc, scripts/cleanSrc, |
941 |
|
|
scripts/cvs2cl.pl, scripts/makers, scripts/sfmakedepend, |
942 |
gezelter |
1536 |
ac-tools/Make.conf.in, ac-tools/aclocal.m4, ac-tools/config.guess, |
943 |
|
|
ac-tools/config.sub, ac-tools/configure.in, ac-tools/fortran90.m4, |
944 |
tim |
1594 |
ac-tools/install-sh, ac-tools/shtool, doc/OOPSE.pdf, |
945 |
|
|
forceFields/Al.VC.funcfl, forceFields/Au.VC.funcfl, |
946 |
|
|
forceFields/Au.u3.funcfl, forceFields/LJFF.frc, |
947 |
|
|
forceFields/Ni.VC.funcfl, forceFields/Pd.u3.funcfl, |
948 |
|
|
forceFields/Pt.VC.funcfl: Initial revision |
949 |
gezelter |
1490 |
|