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root/OpenMD/trunk/CMakeLists.txt
Revision: 2049
Committed: Tue Jan 6 21:44:10 2015 UTC (10 years, 6 months ago) by gezelter
Content type: text/plain
File size: 29482 byte(s)
Log Message: 
Added Geometric HBond StaticProps module.

File Contents

# Content
1 # Top level cmake script for OpenMD.
2 project(OpenMD CXX)
3 cmake_minimum_required(VERSION 2.8.5)
4
5 SET(CMAKE_MODULE_PATH "${CMAKE_SOURCE_DIR}/cmake/modules")
6
7 if (NOT CMAKE_BUILD_TYPE)
8 set(CMAKE_BUILD_TYPE "Release")
9 endif()
10
11 IF(WIN32)
12 ADD_DEFINITIONS(/D _CRT_SECURE_NO_WARNINGS)
13 ENDIF(WIN32)
14
15 find_package(MPI)
16 if (NOT MPI_CXX_FOUND)
17 message(STATUS "========== OpenMD Parallel Information ==========")
18 message(STATUS )
19 message(STATUS "No MPI compiler found. Perhaps you want to set one explicitly?")
20 message(STATUS "To override the default compiler, set the environment variable")
21 message(STATUS " export CXX=/full/path/to/mpic++")
22 message(STATUS "in bash or ksh or sh. In csh or tcsh, use:")
23 message(STATUS " setenv CXX /full/path/to/mpic++")
24 message(STATUS "before running the cmake command.")
25 message(STATUS )
26 message(STATUS "=================================================")
27 endif()
28 IF ( MPI_CXX_FOUND )
29 INCLUDE_DIRECTORIES(${MPI_CXX_INCLUDE_PATH})
30 ENDIF()
31
32 include(CheckCXXCompilerFlag)
33 include(CheckIncludeFileCXX)
34 include(CheckCXXSymbolExists)
35
36 # OpenMD version number.
37 set (VERSION_MAJOR "2")
38 set (VERSION_MINOR "3")
39 set (VERSION_TINY "0")
40 option(SINGLE_PRECISION "Build Single precision (float) version" OFF)
41
42 IF(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
43 IF(WIN32)
44 SET(CMAKE_INSTALL_PREFIX "C:/Program Files (x86)/openmd"
45 CACHE PATH "OpenMD install prefix" FORCE)
46 ELSE(WIN32)
47 SET(CMAKE_INSTALL_PREFIX "/usr/local/openmd"
48 CACHE PATH "OpenMD install prefix" FORCE)
49 ENDIF(WIN32)
50 ENDIF(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
51 ADD_DEFINITIONS( -DFRC_PATH=${CMAKE_INSTALL_PREFIX}/forceFields )
52
53 # ---------- Setup output Directories -------------------------
54 SET (CMAKE_LIBRARY_OUTPUT_DIRECTORY
55 ${PROJECT_BINARY_DIR}/lib
56 CACHE PATH
57 "Single directory for all shared libraries"
58 )
59 # --------- Setup the Executable output Directory -------------
60 SET (CMAKE_RUNTIME_OUTPUT_DIRECTORY
61 ${PROJECT_BINARY_DIR}/bin
62 CACHE PATH
63 "Single directory for all Executables."
64 )
65 # --------- Setup the static library directory -------------
66 SET (CMAKE_ARCHIVE_OUTPUT_DIRECTORY
67 ${PROJECT_BINARY_DIR}/lib
68 CACHE PATH
69 "Single directory for all static libraries."
70 )
71
72 FIND_PACKAGE(Subversion)
73 IF ( Subversion_FOUND AND EXISTS ${PROJECT_SOURCE_DIR}/.svn )
74 Subversion_WC_INFO(${PROJECT_SOURCE_DIR} Project)
75 MESSAGE(STATUS "Current revision is ${Project_WC_REVISION}")
76 Subversion_WC_LOG(${PROJECT_SOURCE_DIR} Project)
77 SET(SVN_REV ${Project_WC_REVISION})
78 SET(GENERATELOGS "${PROJECT_SOURCE_DIR}/doc/svn2cl")
79 ADD_CUSTOM_TARGET(ChangeLog
80 COMMAND ${GENERATELOGS} "--group-by-day" "--include-rev"
81 "--linelen=78" "--output=${PROJECT_BINARY_DIR}/ChangeLog" "${PROJECT_SOURCE_DIR}"
82 )
83 ELSE()
84 SET(SVN_REV Release)
85 ENDIF()
86
87 check_include_file_cxx(conio.h HAVE_CONIO_H)
88 check_cxx_symbol_exists(strncasecmp "string.h" HAVE_STRNCASECMP)
89
90 # Optional libraries: If we can find these, we will build with them
91 # Look for OpenBabel libraries
92 find_package(OpenBabel2)
93 IF(OPENBABEL2_FOUND)
94 SET(USE_OPENBABEL)
95 include_directories(${OPENBABEL2_INCLUDE_DIR})
96 # link libraries are added only for targets that need them.
97 ELSE(OPENBABEL2_FOUND)
98 MESSAGE(STATUS "No OpenBabel found - will not build atom2md")
99 ENDIF(OPENBABEL2_FOUND)
100
101 #Look for QHULL Libraries
102 find_package(Qhull)
103 IF(QHULL_FOUND)
104 SET(HAVE_QHULL 1)
105 include_directories(${QHULL_INCLUDE_DIR})
106 LINK_LIBRARIES(${QHULL_LIBRARIES})
107 ELSE(QHULL_FOUND)
108 MESSAGE(STATUS "No Qhull found - will be missing some features")
109 ENDIF(QHULL_FOUND)
110
111 # zlib stuff
112 find_package(ZLIB)
113 if(ZLIB_FOUND)
114 SET(HAVE_LIBZ 1)
115 add_definitions(-DHAVE_LIBZ)
116 include_directories(${ZLIB_INCLUDE_DIR})
117 LINK_LIBRARIES(${ZLIB_LIBRARIES})
118 ELSE(ZLIB_FOUND)
119 MESSAGE(STATUS "No zlib found - will be missing compressed dump files")
120 endif(ZLIB_FOUND)
121
122 #FFTW3
123 IF(SINGLE_PRECISION)
124 find_package(FFTW3 COMPONENTS single)
125 else()
126 find_package(FFTW3 COMPONENTS double)
127 endif(SINGLE_PRECISION)
128 if (FFTW3_FOUND)
129 include_directories (${CMAKE_SOURCE_DIR} ${CMAKE_BINARY_DIR} ${FFTW3_INCLUDE_DIR})
130 SET(HAVE_LIBFFTW 1)
131 SET(HAVE_FFTW3_H 1)
132 INCLUDE_DIRECTORIES(${FFTW3_INCLUDE_DIR})
133 LINK_LIBRARIES(${FFTW3_LIBRARIES})
134 ELSE(FFTW3_FOUND)
135 MESSAGE(STATUS "No fftw3 found - will be missing some analysis modules")
136 endif (FFTW3_FOUND)
137
138
139 # add a target to generate API documentation with Doxygen
140 find_package(Doxygen)
141 if(DOXYGEN_FOUND)
142 configure_file("${CMAKE_CURRENT_SOURCE_DIR}/doc/Doxyfile.in" "${CMAKE_CURRENT_BINARY_DIR}/doc/Doxyfile" @ONLY)
143 add_custom_target(doc
144 ${DOXYGEN_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/doc/Doxyfile"
145 WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/doc"
146 COMMENT "Generating API documentation with Doxygen" VERBATIM
147 )
148 endif(DOXYGEN_FOUND)
149
150 FIND_PACKAGE(Perl)
151 IF(PERL_FOUND)
152 SET(PERL ${PERL_EXECUTABLE})
153 ELSE(PERL_FOUND)
154 MESSAGE(STATUS "Failed to find perl - some scripts will not be made")
155 ENDIF(PERL_FOUND)
156
157 SET(PERL_INSTALLDIRS "site" CACHE STRING "Perl installation
158 locations")
159
160 FIND_PACKAGE(PythonInterp)
161 IF(PYTHON_EXECUTABLE)
162 SET(PYTHON ${PYTHON_EXECUTABLE})
163 ELSE(PYTHON_EXECUTABLE)
164 MESSAGE(STATUS "Failed to find python - some scripts will not be made")
165 ENDIF(PYTHON_EXECUTABLE)
166
167 FIND_PACKAGE(NumPy)
168 IF(NOT NUMPY_FOUND)
169 MESSAGE(STATUS "Failed to find NumPy - some scripts will not be made")
170 ENDIF(NOT NUMPY_FOUND)
171
172
173 configure_file (
174 "${PROJECT_SOURCE_DIR}/src/config.h.cmake"
175 "${PROJECT_BINARY_DIR}/config.h"
176 )
177 configure_file(
178 "${PROJECT_SOURCE_DIR}/src/utils/Revision.cpp.in"
179 "${PROJECT_BINARY_DIR}/Revision.cpp"
180 )
181
182 include_directories("${PROJECT_BINARY_DIR}" "${PROJECT_SOURCE_DIR}/src")
183
184 #Add executables for build
185 set (PROGRAMS
186 openmd
187 openmd_MPI
188 Dump2XYZ
189 simpleBuilder
190 StaticProps
191 DynamicProps
192 SequentialProps
193 randomBuilder
194 nanoparticleBuilder
195 thermalizer
196 recenter
197 atom2md
198 Hydro)
199
200 set(SOURCE
201 "${PROJECT_BINARY_DIR}/Revision.cpp"
202 src/antlr/ANTLRUtil.cpp
203 src/antlr/ASTFactory.cpp
204 src/antlr/ASTNULLType.cpp
205 src/antlr/ASTRefCount.cpp
206 src/antlr/BaseAST.cpp
207 src/antlr/BitSet.cpp
208 src/antlr/CommonAST.cpp
209 src/antlr/CommonASTWithHiddenTokens.cpp
210 src/antlr/CommonHiddenStreamToken.cpp
211 src/antlr/CommonToken.cpp
212 src/antlr/LLkParser.cpp
213 src/antlr/MismatchedCharException.cpp
214 src/antlr/MismatchedTokenException.cpp
215 src/antlr/NoViableAltException.cpp
216 src/antlr/NoViableAltForCharException.cpp
217 src/antlr/Parser.cpp
218 src/antlr/RecognitionException.cpp
219 src/antlr/String.cpp
220 src/antlr/Token.cpp
221 src/antlr/TokenRefCount.cpp
222 src/antlr/TokenStreamBasicFilter.cpp
223 src/antlr/TokenStreamHiddenTokenFilter.cpp
224 src/antlr/TokenStreamRewriteEngine.cpp
225 src/antlr/TokenStreamSelector.cpp
226 src/antlr/TreeParser.cpp
227 src/brains/BlockSnapshotManager.cpp
228 src/brains/DataStorage.cpp
229 src/brains/ForceField.cpp
230 src/brains/MoleculeCreator.cpp
231 src/brains/PairList.cpp
232 src/brains/Register.cpp
233 src/brains/SimSnapshotManager.cpp
234 src/brains/Snapshot.cpp
235 src/brains/Stats.cpp
236 src/constraints/Shake.cpp
237 src/constraints/Rattle.cpp
238 src/hydrodynamics/Ellipsoid.cpp
239 src/hydrodynamics/HydroProp.cpp
240 src/hydrodynamics/Sphere.cpp
241 src/integrators/DLM.cpp
242 src/flucq/FluctuatingChargeLangevin.cpp
243 src/flucq/FluctuatingChargeParameters.cpp
244 src/flucq/FluctuatingChargeNVT.cpp
245 src/flucq/FluctuatingChargePropagator.cpp
246 src/integrators/Integrator.cpp
247 src/integrators/IntegratorFactory.cpp
248 src/integrators/LangevinDynamics.cpp
249 src/integrators/LDForceManager.cpp
250 src/integrators/NgammaT.cpp
251 src/integrators/NPA.cpp
252 src/integrators/NPAT.cpp
253 src/integrators/NPrT.cpp
254 src/integrators/NPT.cpp
255 src/integrators/NPTf.cpp
256 src/integrators/NPTi.cpp
257 src/integrators/NPTsz.cpp
258 src/integrators/NPTxyz.cpp
259 src/integrators/NVE.cpp
260 src/integrators/NVT.cpp
261 src/integrators/VelocityVerletIntegrator.cpp
262 src/io/AtomTypesSectionParser.cpp
263 src/io/BaseAtomTypesSectionParser.cpp
264 src/io/BendTypesSectionParser.cpp
265 src/io/BondTypesSectionParser.cpp
266 src/io/ChargeAtomTypesSectionParser.cpp
267 src/io/DirectionalAtomTypesSectionParser.cpp
268 src/io/EAMAtomTypesSectionParser.cpp
269 src/io/FluctuatingChargeAtomTypesSectionParser.cpp
270 src/io/ForceFieldOptions.cpp
271 src/io/GayBerneAtomTypesSectionParser.cpp
272 src/io/Globals.cpp
273 src/io/InversionTypesSectionParser.cpp
274 src/io/LennardJonesAtomTypesSectionParser.cpp
275 src/io/MultipoleAtomTypesSectionParser.cpp
276 src/io/NonBondedInteractionsSectionParser.cpp
277 src/io/OptionSectionParser.cpp
278 src/io/ParamConstraint.cpp
279 src/io/PolarizableAtomTypesSectionParser.cpp
280 src/io/SCAtomTypesSectionParser.cpp
281 src/io/SectionParser.cpp
282 src/io/SectionParserManager.cpp
283 src/io/ShapeAtomTypesSectionParser.cpp
284 src/io/StickyAtomTypesSectionParser.cpp
285 src/io/StickyPowerAtomTypesSectionParser.cpp
286 src/io/TorsionTypesSectionParser.cpp
287 src/io/ZConsReader.cpp
288 src/lattice/CubicLattice.cpp
289 src/lattice/FCCLattice.cpp
290 src/lattice/Lattice.cpp
291 src/lattice/LatticeFactory.cpp
292 src/lattice/shapedLattice.cpp
293 src/math/ChebyshevT.cpp
294 src/math/ChebyshevU.cpp
295 src/math/CubicSpline.cpp
296 src/math/LegendrePolynomial.cpp
297 src/math/RealSphericalHarmonic.cpp
298 src/math/RMSD.cpp
299 src/math/SeqRandNumGen.cpp
300 src/math/SphericalHarmonic.cpp
301 src/math/Wigner3jm.cpp
302 src/mdParser/FilenameObserver.cpp
303 src/optimization/OptimizationFactory.cpp
304 src/optimization/Armijo.cpp
305 src/optimization/BFGS.cpp
306 src/optimization/ConjugateGradient.cpp
307 src/optimization/Constraint.cpp
308 src/optimization/EndCriteria.cpp
309 src/optimization/LineSearch.cpp
310 src/optimization/LineSearchBasedMethod.cpp
311 src/optimization/SteepestDescent.cpp
312 src/optimization/PotentialEnergyObjectiveFunction.cpp
313 src/optimization/MinimizerParameters.cpp
314 src/nonbonded/EAM.cpp
315 src/nonbonded/GB.cpp
316 src/nonbonded/InteractionManager.cpp
317 src/nonbonded/LJ.cpp
318 src/nonbonded/MAW.cpp
319 src/nonbonded/Morse.cpp
320 src/nonbonded/RepulsivePower.cpp
321 src/nonbonded/SC.cpp
322 src/nonbonded/Sticky.cpp
323 src/nonbonded/SwitchingFunction.cpp
324 src/primitives/Atom.cpp
325 src/primitives/Bend.cpp
326 src/primitives/DirectionalAtom.cpp
327 src/primitives/GhostBend.cpp
328 src/primitives/GhostTorsion.cpp
329 src/primitives/Inversion.cpp
330 src/primitives/Molecule.cpp
331 src/primitives/RigidBody.cpp
332 src/primitives/StuntDouble.cpp
333 src/primitives/ShortRangeInteraction.cpp
334 src/primitives/Torsion.cpp
335 src/primitives/UreyBradleyBend.cpp
336 src/perturbations/UniformField.cpp
337 src/perturbations/UniformGradient.cpp
338 src/restraints/MolecularRestraint.cpp
339 src/restraints/ObjectRestraint.cpp
340 src/selection/HullFinder.cpp
341 src/selection/IndexFinder.cpp
342 src/selection/NameFinder.cpp
343 src/selection/SelectionCompiler.cpp
344 src/selection/SelectionEvaluator.cpp
345 src/selection/SelectionManager.cpp
346 src/selection/SelectionToken.cpp
347 src/selection/TokenMap.cpp
348 src/selection/SelectionSet.cpp
349 src/types/AtomStamp.cpp
350 src/types/AtomType.cpp
351 src/types/BendStamp.cpp
352 src/types/BendTypeParser.cpp
353 src/types/BondStamp.cpp
354 src/types/BondTypeParser.cpp
355 src/types/CharmmTorsionType.cpp
356 src/types/Component.cpp
357 src/types/ConstraintStamp.cpp
358 src/types/CutoffGroupStamp.cpp
359 src/types/DirectionalAdapter.cpp
360 src/types/EAMAdapter.cpp
361 src/types/FixedChargeAdapter.cpp
362 src/types/FluctuatingChargeAdapter.cpp
363 src/types/FragmentStamp.cpp
364 src/types/GayBerneAdapter.cpp
365 src/types/ImproperCosineInversionType.cpp
366 src/types/InversionStamp.cpp
367 src/types/InversionTypeParser.cpp
368 src/types/LennardJonesAdapter.cpp
369 src/types/MoleculeStamp.cpp
370 src/types/MultipoleAdapter.cpp
371 src/types/NonBondedInteractionType.cpp
372 src/types/PolarizableAdapter.cpp
373 src/types/RestraintStamp.cpp
374 src/types/RigidBodyStamp.cpp
375 src/types/ShapeAtomType.cpp
376 src/types/StickyAdapter.cpp
377 src/types/SuttonChenAdapter.cpp
378 src/types/TorsionStamp.cpp
379 src/types/TorsionTypeParser.cpp
380 src/types/ZconsStamp.cpp
381 src/utils/ElementsTable.cpp
382 src/utils/MoLocator.cpp
383 src/utils/PropertyMap.cpp
384 src/utils/StringTokenizer.cpp
385 src/utils/StringUtils.cpp
386 src/utils/Trim.cpp
387 src/utils/Utility.cpp
388 src/utils/wildcards.cpp
389 src/visitors/AtomNameVisitor.cpp
390 src/visitors/AtomVisitor.cpp
391 src/visitors/CompositeVisitor.cpp
392 src/visitors/LipidTransVisitor.cpp
393 src/visitors/OtherVisitor.cpp
394 src/visitors/ReplacementVisitor.cpp
395 src/visitors/RigidBodyVisitor.cpp
396 src/visitors/ZconsVisitor.cpp
397 src/rnemd/RNEMDParameters.cpp
398 src/clusters/Icosahedron.cpp
399 src/clusters/Decahedron.cpp
400 )
401
402 set( PARALLEL_SOURCE
403 src/antlr/CharBuffer.cpp
404 src/antlr/CharScanner.cpp
405 src/antlr/InputBuffer.cpp
406 src/antlr/TokenBuffer.cpp
407 src/mdParser/MDLexer.cpp
408 src/mdParser/MDParser.cpp
409 src/mdParser/MDTreeParser.cpp
410 src/brains/ForceManager.cpp
411 src/brains/SimCreator.cpp
412 src/brains/SimInfo.cpp
413 src/brains/Thermo.cpp
414 src/constraints/ZconstraintForceManager.cpp
415 src/flucq/FluctuatingChargeConstraints.cpp
416 src/flucq/FluctuatingChargeObjectiveFunction.cpp
417 src/flucq/FluctuatingChargeForces.cpp
418 src/integrators/LangevinHullForceManager.cpp
419 src/rnemd/RNEMD.cpp
420 src/integrators/Velocitizer.cpp
421 src/io/ConstraintWriter.cpp
422 src/io/DumpReader.cpp
423 src/io/DumpWriter.cpp
424 src/io/RestReader.cpp
425 src/io/RestWriter.cpp
426 src/io/StatWriter.cpp
427 src/io/ZConsWriter.cpp
428 src/io/ifstrstream.cpp
429 src/math/ParallelRandNumGen.cpp
430 src/nonbonded/Electrostatic.cpp
431 src/parallel/ForceDecomposition.cpp
432 src/parallel/ForceMatrixDecomposition.cpp
433 src/restraints/RestraintForceManager.cpp
434 src/restraints/ThermoIntegrationForceManager.cpp
435 src/selection/DistanceFinder.cpp
436 src/utils/ProgressBar.cpp
437 src/utils/simError.cpp
438 src/utils/OpenMDBitSet.cpp
439 src/optimization/Problem.cpp
440 )
441
442 IF(ZLIB_FOUND)
443 set(ZLIB_SOURCE
444 src/io/gzstream.cpp
445 )
446 ENDIF(ZLIB_FOUND)
447
448 IF(QHULL_FOUND)
449 set(QHULL_SOURCE
450 src/integrators/LangevinHullDynamics.cpp
451 src/math/Triangle.cpp
452 )
453 set(QHULL_PARALLEL_SOURCE
454 src/integrators/LangevinHullForceManager.cpp
455 src/math/ConvexHull.cpp
456 src/math/AlphaHull.cpp
457 )
458 ENDIF(QHULL_FOUND)
459
460 IF(WIN32)
461 set(GETOPT_SOURCE
462 src/utils/wingetopt.cpp
463 )
464 ENDIF(WIN32)
465
466 add_library(openmd_core STATIC ${SOURCE} ${QHULL_SOURCE} ${ZLIB_SOURCE} )
467 add_library(openmd_single STATIC ${PARALLEL_SOURCE} ${QHULL_PARALLEL_SOURCE} )
468
469 IF(MPI_FOUND)
470 add_library(openmd_parallel STATIC ${PARALLEL_SOURCE} ${QHULL_PARALLEL_SOURCE} )
471 set_target_properties(openmd_parallel PROPERTIES
472 COMPILE_DEFINITIONS IS_MPI
473 )
474 ENDIF(MPI_FOUND)
475
476 add_executable(openmd src/applications/openmd/openmd.cpp)
477 target_link_libraries(openmd openmd_single openmd_core openmd_single openmd_core)
478
479 if (MPI_FOUND)
480 add_executable(openmd_MPI src/applications/openmd/openmd.cpp)
481 set_target_properties(openmd_MPI PROPERTIES
482 COMPILE_DEFINITIONS IS_MPI
483 )
484 target_link_libraries(openmd_MPI openmd_parallel openmd_core openmd_parallel openmd_core)
485 INSTALL(TARGETS
486 openmd_parallel openmd_MPI
487 RUNTIME DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
488 LIBRARY DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
489 ARCHIVE DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
490 )
491 ENDIF (MPI_FOUND)
492
493 set (DUMP2XYZSOURCE
494 src/applications/dump2Xyz/Dump2XYZ.cpp
495 src/applications/dump2Xyz/Dump2XYZCmd.cpp
496 )
497
498 set (DYNAMICPROPSSOURCE
499 src/applications/dynamicProps/ActionCorrFunc.cpp
500 src/applications/dynamicProps/CrossTimeCorrFunc.cpp
501 src/applications/dynamicProps/DipoleCorrFunc.cpp
502 src/applications/dynamicProps/DirectionalRCorrFunc.cpp
503 src/applications/dynamicProps/DynamicProps.cpp
504 src/applications/dynamicProps/EnergyCorrFunc.cpp
505 src/applications/dynamicProps/FrameTimeCorrFunc.cpp
506 src/applications/dynamicProps/FreqFlucCorrFunc.cpp
507 src/applications/dynamicProps/LegendreCorrFunc.cpp
508 src/applications/dynamicProps/LegendreCorrFuncZ.cpp
509 src/applications/dynamicProps/cOHz.cpp
510 src/applications/dynamicProps/MomentumCorrFunc.cpp
511 src/applications/dynamicProps/ParticleTimeCorrFunc.cpp
512 src/applications/dynamicProps/InteractionTimeCorrFunc.cpp
513 src/applications/dynamicProps/RadialRCorrFunc.cpp
514 src/applications/dynamicProps/RCorrFunc.cpp
515 src/applications/dynamicProps/SelectionCorrFunc.cpp
516 src/applications/dynamicProps/StressCorrFunc.cpp
517 src/applications/dynamicProps/SystemDipoleCorrFunc.cpp
518 src/applications/dynamicProps/ThetaCorrFunc.cpp
519 src/applications/dynamicProps/TimeCorrFunc.cpp
520 src/applications/dynamicProps/VCorrFunc.cpp
521 src/applications/dynamicProps/BondCorrFunc.cpp
522 src/applications/dynamicProps/DynamicPropsCmd.cpp
523 )
524
525 set (HYDROSOURCE
526 src/applications/hydrodynamics/AnalyticalModel.cpp
527 src/applications/hydrodynamics/ApproximationModel.cpp
528 src/applications/hydrodynamics/BeadModel.cpp
529 src/applications/hydrodynamics/CompositeShape.cpp
530 src/applications/hydrodynamics/Hydro.cpp
531 src/applications/hydrodynamics/HydrodynamicsModel.cpp
532 src/applications/hydrodynamics/HydrodynamicsModelFactory.cpp
533 src/applications/hydrodynamics/RoughShell.cpp
534 src/applications/hydrodynamics/ShapeBuilder.cpp
535 src/applications/hydrodynamics/HydroCmd.cpp
536 )
537
538 set (SEQUENTIALPROPSSOURCE
539 src/applications/sequentialProps/CenterOfMass.cpp
540 src/applications/sequentialProps/ContactAngle1.cpp
541 src/applications/sequentialProps/ContactAngle2.cpp
542 src/applications/sequentialProps/SequentialAnalyzer.cpp
543 src/applications/sequentialProps/SequentialProps.cpp
544 src/applications/sequentialProps/SequentialPropsCmd.cpp
545 )
546
547 set (STATICPROPSSOURCE
548 src/applications/staticProps/AngleR.cpp
549 src/applications/staticProps/BondAngleDistribution.cpp
550 src/applications/staticProps/BondOrderParameter.cpp
551 src/applications/staticProps/BOPofR.cpp
552 src/applications/staticProps/DensityPlot.cpp
553 src/applications/staticProps/GofAngle2.cpp
554 src/applications/staticProps/GofR.cpp
555 src/applications/staticProps/GofRAngle.cpp
556 src/applications/staticProps/GofRZ.cpp
557 src/applications/staticProps/GofXyz.cpp
558 src/applications/staticProps/GofZ.cpp
559 src/applications/staticProps/Hxy.cpp
560 src/applications/staticProps/HBondGeometric.cpp
561 src/applications/staticProps/MultipoleSum.cpp
562 src/applications/staticProps/NanoLength.cpp
563 src/applications/staticProps/NanoVolume.cpp
564 src/applications/staticProps/NitrileFrequencyMap.cpp
565 src/applications/staticProps/ObjectCount.cpp
566 src/applications/staticProps/P2OrderParameter.cpp
567 src/applications/staticProps/pAngle.cpp
568 src/applications/staticProps/RadialDistrFunc.cpp
569 src/applications/staticProps/RhoR.cpp
570 src/applications/staticProps/RhoZ.cpp
571 src/applications/staticProps/RippleOP.cpp
572 src/applications/staticProps/RNEMDStats.cpp
573 src/applications/staticProps/SCDOrderParameter.cpp
574 src/applications/staticProps/SpatialStatistics.cpp
575 src/applications/staticProps/StaticProps.cpp
576 src/applications/staticProps/SurfaceDiffusion.cpp
577 src/applications/staticProps/TetrahedralityParam.cpp
578 src/applications/staticProps/TetrahedralityParamZ.cpp
579 src/applications/staticProps/TetrahedralityParamXYZ.cpp
580 src/applications/staticProps/TwoDGofR.cpp
581 src/applications/staticProps/StaticPropsCmd.cpp
582 )
583
584 set (NANOPARTICLEBUILDERSOURCE
585 src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp
586 src/applications/nanoparticleBuilder/shapedLatticeSpherical.cpp
587 src/applications/nanoparticleBuilder/nanoparticleBuilderCmd.cpp
588 )
589
590 set (NANORODBUILDERSOURCE
591 src/applications/nanoparticleBuilder/nanorodBuilder.cpp
592 src/applications/nanoparticleBuilder/shapedLatticeRod.cpp
593 src/applications/nanoparticleBuilder/shapedLatticeEllipsoid.cpp
594 src/applications/nanoparticleBuilder/nanorodBuilderCmd.cpp
595 )
596
597 set (NANOROD_PENTBUILDERSOURCE
598 src/applications/nanoparticleBuilder/nanorod_pentBuilder.cpp
599 src/applications/nanoparticleBuilder/nanorod_pentBuilderCmd.cpp
600 src/applications/nanoparticleBuilder/shapedLatticePentRod.cpp
601 )
602
603 set (ICOSAHEDRALBUILDERSOURCE
604 src/applications/nanoparticleBuilder/icosahedralBuilder.cpp
605 src/applications/nanoparticleBuilder/icosahedralBuilderCmd.cpp
606 )
607
608 set (RANDOMBUILDERSOURCE
609 src/applications/randomBuilder/randomBuilder.cpp
610 src/applications/randomBuilder/randomBuilderCmd.cpp
611 )
612
613 set(SIMPLEBUILDERSOURCE
614 src/applications/simpleBuilder/simpleBuilder.cpp
615 src/applications/simpleBuilder/simpleBuilderCmd.cpp
616 )
617
618 set(THERMALIZERSOURCE
619 src/applications/thermalizer/thermalizer.cpp
620 src/applications/thermalizer/thermalizerCmd.cpp
621 )
622
623 set(RECENTERSOURCE
624 src/applications/recenter/recenter.cpp
625 src/applications/recenter/recenterCmd.cpp
626 )
627
628 add_executable(Dump2XYZ ${DUMP2XYZSOURCE} ${GETOPT_SOURCE})
629 target_link_libraries(Dump2XYZ openmd_single openmd_core openmd_single openmd_core)
630 add_executable(DynamicProps ${DYNAMICPROPSSOURCE} ${GETOPT_SOURCE})
631 target_link_libraries(DynamicProps openmd_single openmd_core openmd_single openmd_core)
632 add_executable(Hydro ${HYDROSOURCE} ${GETOPT_SOURCE})
633 target_link_libraries(Hydro openmd_single openmd_core openmd_single openmd_core)
634 add_executable(StaticProps ${STATICPROPSSOURCE} ${GETOPT_SOURCE})
635 target_link_libraries(StaticProps openmd_single openmd_core openmd_single openmd_core)
636 add_executable(SequentialProps ${SEQUENTIALPROPSSOURCE} ${GETOPT_SOURCE})
637 target_link_libraries(SequentialProps openmd_single openmd_core openmd_single openmd_core)
638 add_executable(nanoparticleBuilder ${NANOPARTICLEBUILDERSOURCE} ${GETOPT_SOURCE})
639 target_link_libraries(nanoparticleBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
640 add_executable(nanorodBuilder ${NANORODBUILDERSOURCE} ${GETOPT_SOURCE})
641 target_link_libraries(nanorodBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
642 add_executable(nanorod_pentBuilder ${NANOROD_PENTBUILDERSOURCE} ${GETOPT_SOURCE})
643 target_link_libraries(nanorod_pentBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
644 add_executable(icosahedralBuilder ${ICOSAHEDRALBUILDERSOURCE} ${GETOPT_SOURCE})
645 target_link_libraries(icosahedralBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
646 add_executable(randomBuilder ${RANDOMBUILDERSOURCE} ${GETOPT_SOURCE})
647 target_link_libraries(randomBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
648 add_executable(simpleBuilder ${SIMPLEBUILDERSOURCE} ${GETOPT_SOURCE})
649 target_link_libraries(simpleBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
650 add_executable(thermalizer ${THERMALIZERSOURCE} ${GETOPT_SOURCE})
651 target_link_libraries(thermalizer openmd_single openmd_core openmd_single openmd_core openmd_single)
652 add_executable(recenter ${RECENTERSOURCE} ${GETOPT_SOURCE})
653 target_link_libraries(recenter openmd_single openmd_core openmd_single openmd_core openmd_single)
654
655 if (OPENBABEL2_FOUND)
656 set (ATOM2MDSOURCE
657 src/applications/atom2md/atom2md.cpp
658 src/applications/atom2md/openmdformat.cpp
659 )
660 add_executable(atom2md ${ATOM2MDSOURCE} ${GETOPT_SOURCE})
661 target_link_libraries(atom2md openmd_single openmd_core openmd_single openmd_core ${OPENBABEL2_LIBRARIES})
662 INSTALL(TARGETS atom2md RUNTIME DESTINATION bin
663 PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
664 ENDIF (OPENBABEL2_FOUND)
665
666
667 set(PYNONUMPY_FILES
668 src/applications/hydrodynamics/diffExplainer
669 src/applications/utilities/affineScale
670 src/applications/utilities/dumpConverter
671 src/applications/utilities/md-solvator
672 src/applications/utilities/md2md
673 src/applications/utilities/mdSplit
674 src/applications/utilities/mdShrink
675 src/applications/utilities/stat2thcond
676 src/applications/utilities/stat2visco
677 src/applications/utilities/stat2dielectric
678 src/applications/utilities/waterRotator
679 )
680
681 set(PYNUMPY_FILES
682 src/applications/utilities/pack2md
683 src/applications/utilities/principalAxisCalculator
684 src/applications/utilities/vcorr2spectrum
685 src/applications/utilities/waterReplacer
686 )
687
688 IF(NUMPY_FOUND)
689 set(PY_FILES ${PYNONUMPY_FILES} ${PYNUMPY_FILES})
690 ELSE(NUMPY_FOUND)
691 set(PY_FILES ${PYNONUMPY_FILES})
692 ENDIF(NUMPY_FOUND)
693
694 IF(PYTHON_EXECUTABLE)
695 IF(WIN32)
696 SET(PYEXT ".py")
697 ELSE(WIN32)
698 SET(PYEXT "")
699 ENDIF(WIN32)
700
701 foreach(PY_FILE ${PY_FILES})
702 GET_FILENAME_COMPONENT(filename "${PY_FILE}" NAME)
703 CONFIGURE_FILE(${PY_FILE}
704 "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PYEXT}" @ONLY)
705 INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PYEXT}"
706 DESTINATION bin
707 PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
708 endforeach(PY_FILE)
709 ENDIF(PYTHON_EXECUTABLE)
710
711 set(PERL_FILES
712 src/applications/utilities/solvator
713 src/applications/utilities/waterBoxer
714 )
715
716 IF(PERL_FOUND)
717 IF(WIN32)
718 SET(PLEXT ".PL")
719 ELSE(WIN32)
720 SET(PLEXT "")
721 ENDIF(WIN32)
722
723 foreach(PERL_FILE ${PERL_FILES})
724 GET_FILENAME_COMPONENT(filename "${PERL_FILE}" NAME)
725 configure_file(${PERL_FILE} "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PLEXT}" @ONLY)
726 INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PLEXT}"
727 DESTINATION bin
728 PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
729
730 endforeach(PERL_FILE)
731 ENDIF(PERL_FOUND)
732
733
734 INSTALL(FILES AUTHORS LICENSE README INSTALL DESTINATION .
735 PERMISSIONS OWNER_READ GROUP_READ WORLD_READ)
736 INSTALL(TARGETS
737 openmd_core
738 openmd_single
739 openmd
740 Dump2XYZ
741 simpleBuilder
742 StaticProps
743 DynamicProps
744 SequentialProps
745 randomBuilder
746 nanoparticleBuilder
747 nanorodBuilder
748 nanorod_pentBuilder
749 icosahedralBuilder
750 thermalizer
751 recenter
752 Hydro
753 RUNTIME DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
754 LIBRARY DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
755 ARCHIVE DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
756 )
757
758 install(DIRECTORY forceFields/
759 DESTINATION forceFields
760 DIRECTORY_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
761 PATTERN ".svn" EXCLUDE
762 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
763 install(DIRECTORY samples/
764 DESTINATION samples
765 DIRECTORY_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
766 PATTERN ".svn" EXCLUDE
767 PATTERN "*.dump" EXCLUDE
768 PATTERN "*.stat" EXCLUDE
769 PATTERN "*.eor" EXCLUDE
770 PATTERN "*.rnemd" EXCLUDE
771 PATTERN "*.fz" EXCLUDE
772 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
773
774 configure_file( samples/builders/runMe.in
775 "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/runMe" @ONLY)
776 INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/runMe"
777 DESTINATION samples/builders
778 PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
779
780
781 INSTALL(FILES "${CMAKE_CURRENT_SOURCE_DIR}/doc/OpenMDmanual.pdf"
782 DESTINATION doc
783 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
784
785 message( STATUS)
786 message( STATUS "========== OpenMD Build Information ==========")
787 message( STATUS "Current revision ........... = ${SVN_REV}")
788 message( STATUS "CMAKE_SYSTEM ............... = ${CMAKE_SYSTEM}")
789 message( STATUS "==============================================")
790 message( STATUS "CMAKE_BUILD_TYPE ........... = ${CMAKE_BUILD_TYPE}")
791 message( STATUS "CMAKE_INSTALL_PREFIX ....... = ${CMAKE_INSTALL_PREFIX}")
792 message( STATUS "Build as SINGLE_PRECISION .. = ${SINGLE_PRECISION}")
793 message( STATUS "CMAKE_CXX_COMPILER ......... = ${CMAKE_CXX_COMPILER}")
794 message( STATUS "MPI_CXX_COMPILER ........... = ${MPI_CXX_COMPILER}")
795 message( STATUS "MPI_CXX_INCLUDE_PATH ....... = ${MPI_CXX_INCLUDE_PATH}")
796 message( STATUS "MPI_CXX_LIBRARIES .......... = ${MPI_CXX_LIBRARIES}")
797 message( STATUS "OPENBABEL2_ROOT ............ = ${OPENBABEL2_ROOT}")
798 message( STATUS "OPENBABEL2_INCLUDE_DIR ..... = ${OPENBABEL2_INCLUDE_DIR}")
799 message( STATUS "OPENBABEL2_LIBRARIES ....... = ${OPENBABEL2_LIBRARIES}")
800 message( STATUS "QHULL_ROOT ................. = ${QHULL_ROOT}")
801 message( STATUS "QHULL_INCLUDE_DIR .......... = ${QHULL_INCLUDE_DIR}")
802 message( STATUS "QHULL_LIBRARIES ............ = ${QHULL_LIBRARIES}")
803 message( STATUS "ZLIB_ROOT .................. = ${ZLIB_ROOT}")
804 message( STATUS "ZLIB_INCLUDE_DIR ........... = ${ZLIB_INCLUDE_DIR}")
805 message( STATUS "ZLIB_LIBRARIES ............. = ${ZLIB_LIBRARIES}")
806 message( STATUS "FFTW3_ROOT ................. = ${FFTW3_ROOT}")
807 message( STATUS "FFTW3_INCLUDE_DIR .......... = ${FFTW3_INCLUDE_DIR}")
808 message( STATUS "FFTW3_LIBRARIES ............ = ${FFTW3_LIBRARIES}")
809 message( STATUS "PERL_EXECUTABLE ............ = ${PERL_EXECUTABLE}")
810 message( STATUS "PYTHON_EXECUTABLE .......... = ${PYTHON_EXECUTABLE}")
811 message( STATUS "DOXYGEN_EXECUTABLE ......... = ${DOXYGEN_EXECUTABLE}")
812 message( STATUS )
813 message( STATUS "To override these options, add -D{OPTION_NAME}=... to the cmake command" )
814 message( STATUS "Particularly useful defines are for:")
815 message( STATUS )
816 message( STATUS " -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} (where OpenMD will be installed)")
817 message( STATUS " -DOPENBABEL2_ROOT=/path/to/openbabel")
818 message( STATUS " -DQHULL_ROOT=/path/to/qhull")
819 message( STATUS " -DFFTW3_ROOT=/path/to/fftw3")
820 message( STATUS )
821 IF(WIN32)
822 message( STATUS "To build and install OpenMD, enter: ")
823 message( STATUS " msbuild /m ALL_BUILD.vcxproj /p:Configuration=${CMAKE_BUILD_TYPE}")
824 message( STATUS "followed by:")
825 message( STATUS " msbuild /m INSTALL.vcxproj /p:Configuration=${CMAKE_BUILD_TYPE}")
826 ELSE(WIN32)
827 message( STATUS "To build and install OpenMD, enter \"make\" and \"make install\"")
828 ENDIF(WIN32)
829 message( STATUS )
830
831 # build a CPack driven installer package
832 IF(NOT DEFINED CMAKE_INSTALL_SYSTEM_RUNTIME_LIBS_NO_WARNINGS)
833 SET(CMAKE_INSTALL_SYSTEM_RUNTIME_LIBS_NO_WARNINGS ON)
834 ENDIF()
835 include (InstallRequiredSystemLibraries)
836 set (CPACK_RESOURCE_FILE_LICENSE
837 "${CMAKE_CURRENT_SOURCE_DIR}/LICENSE")
838 set (CPACK_PACKAGE_VERSION_MAJOR "${VERSION_MAJOR}")
839 set (CPACK_PACKAGE_VERSION_MINOR "${VERSION_MINOR}")
840 include (CPack)