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root/OpenMD/trunk/CMakeLists.txt
Revision: 2079
Committed: Tue Mar 10 15:20:28 2015 UTC (10 years, 1 month ago) by gezelter
Content type: text/plain
File size: 29783 byte(s)
Log Message: 
Updated some of the root-level text files for 2.3 release

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 "${CMAKE_SOURCE_DIR}/cmake/modules")
6
7 if (NOT CMAKE_BUILD_TYPE)
8 set(CMAKE_BUILD_TYPE "Release")
9 endif()
10
11 IF(WIN32)
12 ADD_DEFINITIONS(/D _CRT_SECURE_NO_WARNINGS)
13 ENDIF(WIN32)
14
15 if (NOT NO_PARALLEL)
16 find_package(MPI)
17 if (NOT MPI_CXX_FOUND)
18 message(STATUS "========== OpenMD Parallel Information ==========")
19 message(STATUS )
20 message(STATUS "No MPI compiler found. Perhaps you want to set one explicitly?")
21 message(STATUS "To override the default compiler, set the environment variable")
22 message(STATUS " export CXX=/full/path/to/mpic++")
23 message(STATUS "in bash or ksh or sh. In csh or tcsh, use:")
24 message(STATUS " setenv CXX /full/path/to/mpic++")
25 message(STATUS "before running the cmake command.")
26 message(STATUS )
27 message(STATUS "=================================================")
28 endif()
29 IF ( MPI_CXX_FOUND )
30 INCLUDE_DIRECTORIES(${MPI_CXX_INCLUDE_PATH})
31 ENDIF()
32 endif()
33
34 include(CheckCXXCompilerFlag)
35 include(CheckIncludeFileCXX)
36 include(CheckCXXSymbolExists)
37
38 if ( CMAKE_COMPILER_IS_GNUCXX )
39 add_definitions("-Wall")
40 endif ( CMAKE_COMPILER_IS_GNUCXX )
41 if ( MSVC )
42 add_definitions("/W3")
43 endif ( MSVC )
44
45 # OpenMD version number.
46 set (VERSION_MAJOR "2")
47 set (VERSION_MINOR "3")
48 set (VERSION_TINY "0")
49 option(SINGLE_PRECISION "Build Single precision (float) version" OFF)
50
51 IF(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
52 IF(WIN32)
53 SET(CMAKE_INSTALL_PREFIX "C:/Program Files (x86)/openmd"
54 CACHE PATH "OpenMD install prefix" FORCE)
55 ELSE(WIN32)
56 SET(CMAKE_INSTALL_PREFIX "/usr/local/openmd"
57 CACHE PATH "OpenMD install prefix" FORCE)
58 ENDIF(WIN32)
59 ENDIF(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
60 ADD_DEFINITIONS( -DFRC_PATH=${CMAKE_INSTALL_PREFIX}/forceFields )
61
62 # ---------- Setup output Directories -------------------------
63 SET (CMAKE_LIBRARY_OUTPUT_DIRECTORY
64 ${PROJECT_BINARY_DIR}/lib
65 CACHE PATH
66 "Single directory for all shared libraries"
67 )
68 # --------- Setup the Executable output Directory -------------
69 SET (CMAKE_RUNTIME_OUTPUT_DIRECTORY
70 ${PROJECT_BINARY_DIR}/bin
71 CACHE PATH
72 "Single directory for all Executables."
73 )
74 # --------- Setup the static library directory -------------
75 SET (CMAKE_ARCHIVE_OUTPUT_DIRECTORY
76 ${PROJECT_BINARY_DIR}/lib
77 CACHE PATH
78 "Single directory for all static libraries."
79 )
80
81 FIND_PACKAGE(Subversion)
82 IF ( Subversion_FOUND AND EXISTS ${PROJECT_SOURCE_DIR}/.svn )
83 Subversion_WC_INFO(${PROJECT_SOURCE_DIR} Project)
84 MESSAGE(STATUS "Current revision is ${Project_WC_REVISION}")
85 Subversion_WC_LOG(${PROJECT_SOURCE_DIR} Project)
86 SET(SVN_REV ${Project_WC_REVISION})
87 SET(GENERATELOGS "${PROJECT_SOURCE_DIR}/doc/svn2cl")
88 ADD_CUSTOM_TARGET(ChangeLog
89 COMMAND ${GENERATELOGS} "--group-by-day" "--include-rev"
90 "--linelen=78" "--output=${PROJECT_BINARY_DIR}/ChangeLog" "${PROJECT_SOURCE_DIR}"
91 )
92 ELSE()
93 SET(SVN_REV Release)
94 ENDIF()
95
96 check_include_file_cxx(conio.h HAVE_CONIO_H)
97 check_cxx_symbol_exists(strncasecmp "string.h" HAVE_STRNCASECMP)
98
99 # Optional libraries: If we can find these, we will build with them
100 # Look for OpenBabel libraries
101 find_package(OpenBabel2)
102 IF(OPENBABEL2_FOUND)
103 SET(USE_OPENBABEL)
104 include_directories(${OPENBABEL2_INCLUDE_DIR})
105 # link libraries are added only for targets that need them.
106 ELSE(OPENBABEL2_FOUND)
107 MESSAGE(STATUS "No OpenBabel found - will not build atom2md")
108 ENDIF(OPENBABEL2_FOUND)
109
110 #Look for QHULL Libraries
111 find_package(Qhull)
112 IF(QHULL_FOUND)
113 SET(HAVE_QHULL 1)
114 include_directories(${QHULL_INCLUDE_DIR})
115 LINK_LIBRARIES(${QHULL_LIBRARIES})
116 ELSE(QHULL_FOUND)
117 MESSAGE(STATUS "No Qhull found - will be missing some features")
118 ENDIF(QHULL_FOUND)
119
120 # zlib stuff
121 find_package(ZLIB)
122 if(ZLIB_FOUND)
123 SET(HAVE_LIBZ 1)
124 add_definitions(-DHAVE_LIBZ)
125 include_directories(${ZLIB_INCLUDE_DIR})
126 LINK_LIBRARIES(${ZLIB_LIBRARIES})
127 ELSE(ZLIB_FOUND)
128 MESSAGE(STATUS "No zlib found - will be missing compressed dump files")
129 endif(ZLIB_FOUND)
130
131 #FFTW3
132 IF(SINGLE_PRECISION)
133 find_package(FFTW3 COMPONENTS single)
134 else()
135 find_package(FFTW3 COMPONENTS double)
136 endif(SINGLE_PRECISION)
137 if (FFTW3_FOUND)
138 include_directories (${CMAKE_SOURCE_DIR} ${CMAKE_BINARY_DIR} ${FFTW3_INCLUDE_DIR})
139 SET(HAVE_LIBFFTW 1)
140 SET(HAVE_FFTW3_H 1)
141 INCLUDE_DIRECTORIES(${FFTW3_INCLUDE_DIR})
142 LINK_LIBRARIES(${FFTW3_LIBRARIES})
143 ELSE(FFTW3_FOUND)
144 MESSAGE(STATUS "No fftw3 found - will be missing some analysis modules")
145 endif (FFTW3_FOUND)
146
147
148 # add a target to generate API documentation with Doxygen
149 find_package(Doxygen)
150 if(DOXYGEN_FOUND)
151 configure_file("${CMAKE_CURRENT_SOURCE_DIR}/doc/Doxyfile.in" "${CMAKE_CURRENT_BINARY_DIR}/doc/Doxyfile" @ONLY)
152 add_custom_target(doc
153 ${DOXYGEN_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/doc/Doxyfile"
154 WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/doc"
155 COMMENT "Generating API documentation with Doxygen" VERBATIM
156 )
157 endif(DOXYGEN_FOUND)
158
159 FIND_PACKAGE(Perl)
160 IF(PERL_FOUND)
161 SET(PERL ${PERL_EXECUTABLE})
162 ELSE(PERL_FOUND)
163 MESSAGE(STATUS "Failed to find perl - some scripts will not be made")
164 ENDIF(PERL_FOUND)
165
166 SET(PERL_INSTALLDIRS "site" CACHE STRING "Perl installation
167 locations")
168
169 FIND_PACKAGE(PythonInterp)
170 IF(PYTHON_EXECUTABLE)
171 SET(PYTHON ${PYTHON_EXECUTABLE})
172 ELSE(PYTHON_EXECUTABLE)
173 MESSAGE(STATUS "Failed to find python - some scripts will not be made")
174 ENDIF(PYTHON_EXECUTABLE)
175
176 FIND_PACKAGE(NumPy)
177 IF(NOT NUMPY_FOUND)
178 MESSAGE(STATUS "Failed to find NumPy - some scripts will not be made")
179 ENDIF(NOT NUMPY_FOUND)
180
181
182 configure_file (
183 "${PROJECT_SOURCE_DIR}/src/config.h.cmake"
184 "${PROJECT_BINARY_DIR}/config.h"
185 )
186 configure_file(
187 "${PROJECT_SOURCE_DIR}/src/utils/Revision.cpp.in"
188 "${PROJECT_BINARY_DIR}/Revision.cpp"
189 )
190
191 include_directories("${PROJECT_BINARY_DIR}" "${PROJECT_SOURCE_DIR}/src")
192
193 #Add executables for build
194 set (PROGRAMS
195 openmd
196 openmd_MPI
197 Dump2XYZ
198 simpleBuilder
199 StaticProps
200 DynamicProps
201 SequentialProps
202 randomBuilder
203 nanoparticleBuilder
204 thermalizer
205 recenter
206 atom2md
207 Hydro)
208
209 set(SOURCE
210 "${PROJECT_BINARY_DIR}/Revision.cpp"
211 src/antlr/ANTLRUtil.cpp
212 src/antlr/ASTFactory.cpp
213 src/antlr/ASTNULLType.cpp
214 src/antlr/ASTRefCount.cpp
215 src/antlr/BaseAST.cpp
216 src/antlr/BitSet.cpp
217 src/antlr/CommonAST.cpp
218 src/antlr/CommonASTWithHiddenTokens.cpp
219 src/antlr/CommonHiddenStreamToken.cpp
220 src/antlr/CommonToken.cpp
221 src/antlr/LLkParser.cpp
222 src/antlr/MismatchedCharException.cpp
223 src/antlr/MismatchedTokenException.cpp
224 src/antlr/NoViableAltException.cpp
225 src/antlr/NoViableAltForCharException.cpp
226 src/antlr/Parser.cpp
227 src/antlr/RecognitionException.cpp
228 src/antlr/String.cpp
229 src/antlr/Token.cpp
230 src/antlr/TokenRefCount.cpp
231 src/antlr/TokenStreamBasicFilter.cpp
232 src/antlr/TokenStreamHiddenTokenFilter.cpp
233 src/antlr/TokenStreamRewriteEngine.cpp
234 src/antlr/TokenStreamSelector.cpp
235 src/antlr/TreeParser.cpp
236 src/brains/BlockSnapshotManager.cpp
237 src/brains/DataStorage.cpp
238 src/brains/ForceField.cpp
239 src/brains/MoleculeCreator.cpp
240 src/brains/PairList.cpp
241 src/brains/Register.cpp
242 src/brains/SimSnapshotManager.cpp
243 src/brains/Snapshot.cpp
244 src/brains/Stats.cpp
245 src/constraints/Shake.cpp
246 src/constraints/Rattle.cpp
247 src/hydrodynamics/Ellipsoid.cpp
248 src/hydrodynamics/HydroProp.cpp
249 src/hydrodynamics/Sphere.cpp
250 src/integrators/DLM.cpp
251 src/flucq/FluctuatingChargeLangevin.cpp
252 src/flucq/FluctuatingChargeParameters.cpp
253 src/flucq/FluctuatingChargeNVT.cpp
254 src/flucq/FluctuatingChargePropagator.cpp
255 src/integrators/Integrator.cpp
256 src/integrators/IntegratorFactory.cpp
257 src/integrators/LangevinDynamics.cpp
258 src/integrators/LDForceManager.cpp
259 src/integrators/NgammaT.cpp
260 src/integrators/NPA.cpp
261 src/integrators/NPAT.cpp
262 src/integrators/NPrT.cpp
263 src/integrators/NPT.cpp
264 src/integrators/NPTf.cpp
265 src/integrators/NPTi.cpp
266 src/integrators/NPTsz.cpp
267 src/integrators/NPTxyz.cpp
268 src/integrators/NVE.cpp
269 src/integrators/NVT.cpp
270 src/integrators/VelocityVerletIntegrator.cpp
271 src/io/AtomTypesSectionParser.cpp
272 src/io/BaseAtomTypesSectionParser.cpp
273 src/io/BendTypesSectionParser.cpp
274 src/io/BondTypesSectionParser.cpp
275 src/io/ChargeAtomTypesSectionParser.cpp
276 src/io/DirectionalAtomTypesSectionParser.cpp
277 src/io/EAMAtomTypesSectionParser.cpp
278 src/io/FluctuatingChargeAtomTypesSectionParser.cpp
279 src/io/ForceFieldOptions.cpp
280 src/io/GayBerneAtomTypesSectionParser.cpp
281 src/io/Globals.cpp
282 src/io/InversionTypesSectionParser.cpp
283 src/io/LennardJonesAtomTypesSectionParser.cpp
284 src/io/MultipoleAtomTypesSectionParser.cpp
285 src/io/NonBondedInteractionsSectionParser.cpp
286 src/io/OptionSectionParser.cpp
287 src/io/ParamConstraint.cpp
288 src/io/PolarizableAtomTypesSectionParser.cpp
289 src/io/SCAtomTypesSectionParser.cpp
290 src/io/SectionParser.cpp
291 src/io/SectionParserManager.cpp
292 src/io/ShapeAtomTypesSectionParser.cpp
293 src/io/StickyAtomTypesSectionParser.cpp
294 src/io/StickyPowerAtomTypesSectionParser.cpp
295 src/io/TorsionTypesSectionParser.cpp
296 src/io/ZConsReader.cpp
297 src/lattice/CubicLattice.cpp
298 src/lattice/FCCLattice.cpp
299 src/lattice/Lattice.cpp
300 src/lattice/LatticeFactory.cpp
301 src/lattice/shapedLattice.cpp
302 src/math/ChebyshevT.cpp
303 src/math/ChebyshevU.cpp
304 src/math/CubicSpline.cpp
305 src/math/LegendrePolynomial.cpp
306 src/math/RealSphericalHarmonic.cpp
307 src/math/RMSD.cpp
308 src/math/SeqRandNumGen.cpp
309 src/math/SphericalHarmonic.cpp
310 src/math/Wigner3jm.cpp
311 src/mdParser/FilenameObserver.cpp
312 src/optimization/OptimizationFactory.cpp
313 src/optimization/Armijo.cpp
314 src/optimization/BFGS.cpp
315 src/optimization/ConjugateGradient.cpp
316 src/optimization/Constraint.cpp
317 src/optimization/EndCriteria.cpp
318 src/optimization/LineSearch.cpp
319 src/optimization/LineSearchBasedMethod.cpp
320 src/optimization/SteepestDescent.cpp
321 src/optimization/PotentialEnergyObjectiveFunction.cpp
322 src/optimization/MinimizerParameters.cpp
323 src/nonbonded/EAM.cpp
324 src/nonbonded/GB.cpp
325 src/nonbonded/InteractionManager.cpp
326 src/nonbonded/LJ.cpp
327 src/nonbonded/MAW.cpp
328 src/nonbonded/Morse.cpp
329 src/nonbonded/RepulsivePower.cpp
330 src/nonbonded/SC.cpp
331 src/nonbonded/Sticky.cpp
332 src/nonbonded/SwitchingFunction.cpp
333 src/primitives/Atom.cpp
334 src/primitives/Bend.cpp
335 src/primitives/DirectionalAtom.cpp
336 src/primitives/GhostBend.cpp
337 src/primitives/GhostTorsion.cpp
338 src/primitives/Inversion.cpp
339 src/primitives/Molecule.cpp
340 src/primitives/RigidBody.cpp
341 src/primitives/StuntDouble.cpp
342 src/primitives/ShortRangeInteraction.cpp
343 src/primitives/Torsion.cpp
344 src/primitives/UreyBradleyBend.cpp
345 src/perturbations/UniformField.cpp
346 src/perturbations/UniformGradient.cpp
347 src/restraints/MolecularRestraint.cpp
348 src/restraints/ObjectRestraint.cpp
349 src/selection/HullFinder.cpp
350 src/selection/IndexFinder.cpp
351 src/selection/NameFinder.cpp
352 src/selection/SelectionCompiler.cpp
353 src/selection/SelectionEvaluator.cpp
354 src/selection/SelectionManager.cpp
355 src/selection/SelectionToken.cpp
356 src/selection/TokenMap.cpp
357 src/selection/SelectionSet.cpp
358 src/types/AtomStamp.cpp
359 src/types/AtomType.cpp
360 src/types/BendStamp.cpp
361 src/types/BendTypeParser.cpp
362 src/types/BondStamp.cpp
363 src/types/BondTypeParser.cpp
364 src/types/CharmmTorsionType.cpp
365 src/types/Component.cpp
366 src/types/ConstraintStamp.cpp
367 src/types/CutoffGroupStamp.cpp
368 src/types/DirectionalAdapter.cpp
369 src/types/EAMAdapter.cpp
370 src/types/FixedChargeAdapter.cpp
371 src/types/FluctuatingChargeAdapter.cpp
372 src/types/FragmentStamp.cpp
373 src/types/GayBerneAdapter.cpp
374 src/types/ImproperCosineInversionType.cpp
375 src/types/InversionStamp.cpp
376 src/types/InversionTypeParser.cpp
377 src/types/LennardJonesAdapter.cpp
378 src/types/MoleculeStamp.cpp
379 src/types/MultipoleAdapter.cpp
380 src/types/NonBondedInteractionType.cpp
381 src/types/PolarizableAdapter.cpp
382 src/types/RestraintStamp.cpp
383 src/types/RigidBodyStamp.cpp
384 src/types/ShapeAtomType.cpp
385 src/types/StickyAdapter.cpp
386 src/types/SuttonChenAdapter.cpp
387 src/types/TorsionStamp.cpp
388 src/types/TorsionTypeParser.cpp
389 src/types/ZconsStamp.cpp
390 src/utils/ElementsTable.cpp
391 src/utils/MoLocator.cpp
392 src/utils/PropertyMap.cpp
393 src/utils/StringTokenizer.cpp
394 src/utils/StringUtils.cpp
395 src/utils/Trim.cpp
396 src/utils/Utility.cpp
397 src/utils/wildcards.cpp
398 src/visitors/AtomNameVisitor.cpp
399 src/visitors/AtomVisitor.cpp
400 src/visitors/CompositeVisitor.cpp
401 src/visitors/LipidTransVisitor.cpp
402 src/visitors/OtherVisitor.cpp
403 src/visitors/ReplacementVisitor.cpp
404 src/visitors/RigidBodyVisitor.cpp
405 src/visitors/ZconsVisitor.cpp
406 src/rnemd/RNEMDParameters.cpp
407 src/clusters/Icosahedron.cpp
408 src/clusters/Decahedron.cpp
409 )
410
411 set( PARALLEL_SOURCE
412 src/antlr/CharBuffer.cpp
413 src/antlr/CharScanner.cpp
414 src/antlr/InputBuffer.cpp
415 src/antlr/TokenBuffer.cpp
416 src/mdParser/MDLexer.cpp
417 src/mdParser/MDParser.cpp
418 src/mdParser/MDTreeParser.cpp
419 src/brains/ForceManager.cpp
420 src/brains/SimCreator.cpp
421 src/brains/SimInfo.cpp
422 src/brains/Thermo.cpp
423 src/constraints/ZconstraintForceManager.cpp
424 src/flucq/FluctuatingChargeConstraints.cpp
425 src/flucq/FluctuatingChargeObjectiveFunction.cpp
426 src/flucq/FluctuatingChargeForces.cpp
427 src/integrators/LangevinHullForceManager.cpp
428 src/rnemd/RNEMD.cpp
429 src/integrators/Velocitizer.cpp
430 src/io/ConstraintWriter.cpp
431 src/io/DumpReader.cpp
432 src/io/DumpWriter.cpp
433 src/io/RestReader.cpp
434 src/io/RestWriter.cpp
435 src/io/StatWriter.cpp
436 src/io/ZConsWriter.cpp
437 src/io/ifstrstream.cpp
438 src/math/ParallelRandNumGen.cpp
439 src/nonbonded/Electrostatic.cpp
440 src/parallel/ForceDecomposition.cpp
441 src/parallel/ForceMatrixDecomposition.cpp
442 src/restraints/RestraintForceManager.cpp
443 src/restraints/ThermoIntegrationForceManager.cpp
444 src/selection/DistanceFinder.cpp
445 src/utils/ProgressBar.cpp
446 src/utils/simError.cpp
447 src/utils/OpenMDBitSet.cpp
448 src/optimization/Problem.cpp
449 )
450
451 IF(ZLIB_FOUND)
452 set(ZLIB_SOURCE
453 src/io/gzstream.cpp
454 )
455 ENDIF(ZLIB_FOUND)
456
457 IF(QHULL_FOUND)
458 set(QHULL_SOURCE
459 src/integrators/LangevinHullDynamics.cpp
460 src/math/Triangle.cpp
461 )
462 set(QHULL_PARALLEL_SOURCE
463 src/integrators/LangevinHullForceManager.cpp
464 src/math/ConvexHull.cpp
465 src/math/AlphaHull.cpp
466 )
467 ENDIF(QHULL_FOUND)
468
469 IF(WIN32)
470 set(GETOPT_SOURCE
471 src/utils/wingetopt.cpp
472 )
473 ENDIF(WIN32)
474
475 add_library(openmd_core STATIC ${SOURCE} ${QHULL_SOURCE} ${ZLIB_SOURCE} )
476 add_library(openmd_single STATIC ${PARALLEL_SOURCE} ${QHULL_PARALLEL_SOURCE} )
477
478 IF(MPI_FOUND)
479 add_library(openmd_parallel STATIC ${PARALLEL_SOURCE} ${QHULL_PARALLEL_SOURCE} )
480 set_target_properties(openmd_parallel PROPERTIES
481 COMPILE_DEFINITIONS IS_MPI
482 )
483 ENDIF(MPI_FOUND)
484
485 add_executable(openmd src/applications/openmd/openmd.cpp)
486 target_link_libraries(openmd openmd_single openmd_core openmd_single openmd_core)
487
488 if (MPI_FOUND)
489 add_executable(openmd_MPI src/applications/openmd/openmd.cpp)
490 set_target_properties(openmd_MPI PROPERTIES
491 COMPILE_DEFINITIONS IS_MPI
492 )
493 target_link_libraries(openmd_MPI openmd_parallel openmd_core openmd_parallel openmd_core)
494 INSTALL(TARGETS
495 openmd_parallel openmd_MPI
496 RUNTIME DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
497 LIBRARY DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
498 ARCHIVE DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
499 )
500 ENDIF (MPI_FOUND)
501
502 set (DUMP2XYZSOURCE
503 src/applications/dump2Xyz/Dump2XYZ.cpp
504 src/applications/dump2Xyz/Dump2XYZCmd.cpp
505 )
506
507 set (DYNAMICPROPSSOURCE
508 src/applications/dynamicProps/ActionCorrFunc.cpp
509 src/applications/dynamicProps/CrossTimeCorrFunc.cpp
510 src/applications/dynamicProps/DipoleCorrFunc.cpp
511 src/applications/dynamicProps/DirectionalRCorrFunc.cpp
512 src/applications/dynamicProps/DynamicProps.cpp
513 src/applications/dynamicProps/EnergyCorrFunc.cpp
514 src/applications/dynamicProps/FrameTimeCorrFunc.cpp
515 src/applications/dynamicProps/FreqFlucCorrFunc.cpp
516 src/applications/dynamicProps/LegendreCorrFunc.cpp
517 src/applications/dynamicProps/LegendreCorrFuncZ.cpp
518 src/applications/dynamicProps/cOHz.cpp
519 src/applications/dynamicProps/MomentumCorrFunc.cpp
520 src/applications/dynamicProps/MultipassCorrFunc.cpp
521 src/applications/dynamicProps/ParticleTimeCorrFunc.cpp
522 src/applications/dynamicProps/InteractionTimeCorrFunc.cpp
523 src/applications/dynamicProps/RadialRCorrFunc.cpp
524 src/applications/dynamicProps/RCorrFunc.cpp
525 src/applications/dynamicProps/SelectionCorrFunc.cpp
526 src/applications/dynamicProps/StressCorrFunc.cpp
527 src/applications/dynamicProps/SystemDipoleCorrFunc.cpp
528 src/applications/dynamicProps/ThetaCorrFunc.cpp
529 src/applications/dynamicProps/TimeCorrFunc.cpp
530 src/applications/dynamicProps/VCorrFunc.cpp
531 src/applications/dynamicProps/BondCorrFunc.cpp
532 src/applications/dynamicProps/DynamicPropsCmd.cpp
533 )
534
535 set (HYDROSOURCE
536 src/applications/hydrodynamics/AnalyticalModel.cpp
537 src/applications/hydrodynamics/ApproximationModel.cpp
538 src/applications/hydrodynamics/BeadModel.cpp
539 src/applications/hydrodynamics/CompositeShape.cpp
540 src/applications/hydrodynamics/Hydro.cpp
541 src/applications/hydrodynamics/HydrodynamicsModel.cpp
542 src/applications/hydrodynamics/HydrodynamicsModelFactory.cpp
543 src/applications/hydrodynamics/RoughShell.cpp
544 src/applications/hydrodynamics/ShapeBuilder.cpp
545 src/applications/hydrodynamics/HydroCmd.cpp
546 )
547
548 set (SEQUENTIALPROPSSOURCE
549 src/applications/sequentialProps/CenterOfMass.cpp
550 src/applications/sequentialProps/ContactAngle1.cpp
551 src/applications/sequentialProps/ContactAngle2.cpp
552 src/applications/sequentialProps/SequentialAnalyzer.cpp
553 src/applications/sequentialProps/SequentialProps.cpp
554 src/applications/sequentialProps/SequentialPropsCmd.cpp
555 )
556
557 set (STATICPROPSSOURCE
558 src/applications/staticProps/AngleR.cpp
559 src/applications/staticProps/BondAngleDistribution.cpp
560 src/applications/staticProps/BondOrderParameter.cpp
561 src/applications/staticProps/BOPofR.cpp
562 src/applications/staticProps/DensityPlot.cpp
563 src/applications/staticProps/GofAngle2.cpp
564 src/applications/staticProps/GofR.cpp
565 src/applications/staticProps/GofRAngle.cpp
566 src/applications/staticProps/GofRZ.cpp
567 src/applications/staticProps/GofXyz.cpp
568 src/applications/staticProps/GofZ.cpp
569 src/applications/staticProps/Hxy.cpp
570 src/applications/staticProps/HBondGeometric.cpp
571 src/applications/staticProps/MultipoleSum.cpp
572 src/applications/staticProps/NanoLength.cpp
573 src/applications/staticProps/NanoVolume.cpp
574 src/applications/staticProps/NitrileFrequencyMap.cpp
575 src/applications/staticProps/ObjectCount.cpp
576 src/applications/staticProps/P2OrderParameter.cpp
577 src/applications/staticProps/pAngle.cpp
578 src/applications/staticProps/RadialDistrFunc.cpp
579 src/applications/staticProps/RhoR.cpp
580 src/applications/staticProps/RhoZ.cpp
581 src/applications/staticProps/RippleOP.cpp
582 src/applications/staticProps/RNEMDStats.cpp
583 src/applications/staticProps/SCDOrderParameter.cpp
584 src/applications/staticProps/SpatialStatistics.cpp
585 src/applications/staticProps/StaticProps.cpp
586 src/applications/staticProps/SurfaceDiffusion.cpp
587 src/applications/staticProps/TetrahedralityParam.cpp
588 src/applications/staticProps/TetrahedralityParamZ.cpp
589 src/applications/staticProps/TetrahedralityParamXYZ.cpp
590 src/applications/staticProps/TwoDGofR.cpp
591 src/applications/staticProps/StaticPropsCmd.cpp
592 )
593
594 set (NANOPARTICLEBUILDERSOURCE
595 src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp
596 src/applications/nanoparticleBuilder/shapedLatticeSpherical.cpp
597 src/applications/nanoparticleBuilder/nanoparticleBuilderCmd.cpp
598 )
599
600 set (NANORODBUILDERSOURCE
601 src/applications/nanoparticleBuilder/nanorodBuilder.cpp
602 src/applications/nanoparticleBuilder/shapedLatticeRod.cpp
603 src/applications/nanoparticleBuilder/shapedLatticeEllipsoid.cpp
604 src/applications/nanoparticleBuilder/nanorodBuilderCmd.cpp
605 )
606
607 set (NANOROD_PENTBUILDERSOURCE
608 src/applications/nanoparticleBuilder/nanorod_pentBuilder.cpp
609 src/applications/nanoparticleBuilder/nanorod_pentBuilderCmd.cpp
610 src/applications/nanoparticleBuilder/shapedLatticePentRod.cpp
611 )
612
613 set (ICOSAHEDRALBUILDERSOURCE
614 src/applications/nanoparticleBuilder/icosahedralBuilder.cpp
615 src/applications/nanoparticleBuilder/icosahedralBuilderCmd.cpp
616 )
617
618 set (RANDOMBUILDERSOURCE
619 src/applications/randomBuilder/randomBuilder.cpp
620 src/applications/randomBuilder/randomBuilderCmd.cpp
621 )
622
623 set(SIMPLEBUILDERSOURCE
624 src/applications/simpleBuilder/simpleBuilder.cpp
625 src/applications/simpleBuilder/simpleBuilderCmd.cpp
626 )
627
628 set(THERMALIZERSOURCE
629 src/applications/thermalizer/thermalizer.cpp
630 src/applications/thermalizer/thermalizerCmd.cpp
631 )
632
633 set(RECENTERSOURCE
634 src/applications/recenter/recenter.cpp
635 src/applications/recenter/recenterCmd.cpp
636 )
637
638 add_executable(Dump2XYZ ${DUMP2XYZSOURCE} ${GETOPT_SOURCE})
639 target_link_libraries(Dump2XYZ openmd_single openmd_core openmd_single openmd_core)
640 add_executable(DynamicProps ${DYNAMICPROPSSOURCE} ${GETOPT_SOURCE})
641 target_link_libraries(DynamicProps openmd_single openmd_core openmd_single openmd_core)
642 add_executable(Hydro ${HYDROSOURCE} ${GETOPT_SOURCE})
643 target_link_libraries(Hydro openmd_single openmd_core openmd_single openmd_core)
644 add_executable(StaticProps ${STATICPROPSSOURCE} ${GETOPT_SOURCE})
645 target_link_libraries(StaticProps openmd_single openmd_core openmd_single openmd_core)
646 add_executable(SequentialProps ${SEQUENTIALPROPSSOURCE} ${GETOPT_SOURCE})
647 target_link_libraries(SequentialProps openmd_single openmd_core openmd_single openmd_core)
648 add_executable(nanoparticleBuilder ${NANOPARTICLEBUILDERSOURCE} ${GETOPT_SOURCE})
649 target_link_libraries(nanoparticleBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
650 add_executable(nanorodBuilder ${NANORODBUILDERSOURCE} ${GETOPT_SOURCE})
651 target_link_libraries(nanorodBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
652 add_executable(nanorod_pentBuilder ${NANOROD_PENTBUILDERSOURCE} ${GETOPT_SOURCE})
653 target_link_libraries(nanorod_pentBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
654 add_executable(icosahedralBuilder ${ICOSAHEDRALBUILDERSOURCE} ${GETOPT_SOURCE})
655 target_link_libraries(icosahedralBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
656 add_executable(randomBuilder ${RANDOMBUILDERSOURCE} ${GETOPT_SOURCE})
657 target_link_libraries(randomBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
658 add_executable(simpleBuilder ${SIMPLEBUILDERSOURCE} ${GETOPT_SOURCE})
659 target_link_libraries(simpleBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
660 add_executable(thermalizer ${THERMALIZERSOURCE} ${GETOPT_SOURCE})
661 target_link_libraries(thermalizer openmd_single openmd_core openmd_single openmd_core openmd_single)
662 add_executable(recenter ${RECENTERSOURCE} ${GETOPT_SOURCE})
663 target_link_libraries(recenter openmd_single openmd_core openmd_single openmd_core openmd_single)
664
665 if (OPENBABEL2_FOUND)
666 set (ATOM2MDSOURCE
667 src/applications/atom2md/atom2md.cpp
668 src/applications/atom2md/openmdformat.cpp
669 )
670 add_executable(atom2md ${ATOM2MDSOURCE} ${GETOPT_SOURCE})
671 target_link_libraries(atom2md openmd_single openmd_core openmd_single openmd_core ${OPENBABEL2_LIBRARIES})
672 INSTALL(TARGETS atom2md RUNTIME DESTINATION bin
673 PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
674 ENDIF (OPENBABEL2_FOUND)
675
676
677 set(PYNONUMPY_FILES
678 src/applications/hydrodynamics/diffExplainer
679 src/applications/utilities/affineScale
680 src/applications/utilities/dumpConverter
681 src/applications/utilities/md-solvator
682 src/applications/utilities/md2md
683 src/applications/utilities/mdSplit
684 src/applications/utilities/mdShrink
685 src/applications/utilities/stat2thcond
686 src/applications/utilities/stat2visco
687 src/applications/utilities/stat2dielectric
688 src/applications/utilities/waterRotator
689 )
690
691 set(PYNUMPY_FILES
692 src/applications/utilities/pack2md
693 src/applications/utilities/principalAxisCalculator
694 src/applications/utilities/vcorr2spectrum
695 src/applications/utilities/waterReplacer
696 )
697
698 IF(NUMPY_FOUND)
699 set(PY_FILES ${PYNONUMPY_FILES} ${PYNUMPY_FILES})
700 ELSE(NUMPY_FOUND)
701 set(PY_FILES ${PYNONUMPY_FILES})
702 ENDIF(NUMPY_FOUND)
703
704 IF(PYTHON_EXECUTABLE)
705 IF(WIN32)
706 SET(PYEXT ".py")
707 ELSE(WIN32)
708 SET(PYEXT "")
709 ENDIF(WIN32)
710
711 foreach(PY_FILE ${PY_FILES})
712 GET_FILENAME_COMPONENT(filename "${PY_FILE}" NAME)
713 CONFIGURE_FILE(${PY_FILE}
714 "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PYEXT}" @ONLY)
715 INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PYEXT}"
716 DESTINATION bin
717 PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
718 endforeach(PY_FILE)
719 ENDIF(PYTHON_EXECUTABLE)
720
721 set(PERL_FILES
722 src/applications/utilities/solvator
723 src/applications/utilities/waterBoxer
724 )
725
726 IF(PERL_FOUND)
727 IF(WIN32)
728 SET(PLEXT ".PL")
729 ELSE(WIN32)
730 SET(PLEXT "")
731 ENDIF(WIN32)
732
733 foreach(PERL_FILE ${PERL_FILES})
734 GET_FILENAME_COMPONENT(filename "${PERL_FILE}" NAME)
735 configure_file(${PERL_FILE} "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PLEXT}" @ONLY)
736 INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PLEXT}"
737 DESTINATION bin
738 PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
739
740 endforeach(PERL_FILE)
741 ENDIF(PERL_FOUND)
742
743
744 INSTALL(FILES AUTHORS LICENSE README INSTALL DESTINATION . PERMISSIONS OWNER_READ GROUP_READ WORLD_READ)
745 INSTALL(TARGETS
746 openmd_core
747 openmd_single
748 openmd
749 Dump2XYZ
750 simpleBuilder
751 StaticProps
752 DynamicProps
753 SequentialProps
754 randomBuilder
755 nanoparticleBuilder
756 nanorodBuilder
757 nanorod_pentBuilder
758 icosahedralBuilder
759 thermalizer
760 recenter
761 Hydro
762 RUNTIME DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
763 LIBRARY DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
764 ARCHIVE DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
765 )
766
767 install(DIRECTORY forceFields/
768 DESTINATION forceFields
769 DIRECTORY_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
770 PATTERN ".svn" EXCLUDE
771 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
772 install(DIRECTORY samples/
773 DESTINATION samples
774 DIRECTORY_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
775 PATTERN ".svn" EXCLUDE
776 PATTERN "*.dump" EXCLUDE
777 PATTERN "*.stat" EXCLUDE
778 PATTERN "*.eor" EXCLUDE
779 PATTERN "*.rnemd" EXCLUDE
780 PATTERN "*.fz" EXCLUDE
781 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
782
783 configure_file( samples/builders/runMe.in
784 "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/runMe" @ONLY)
785 INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/runMe"
786 DESTINATION samples/builders
787 PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
788
789
790 INSTALL(FILES "${CMAKE_CURRENT_SOURCE_DIR}/doc/OpenMDmanual.pdf"
791 DESTINATION doc
792 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
793
794 message( STATUS)
795 message( STATUS "========== OpenMD Build Information ==========")
796 message( STATUS "Current revision ........... = ${SVN_REV}")
797 message( STATUS "CMAKE_SYSTEM ............... = ${CMAKE_SYSTEM}")
798 message( STATUS "==============================================")
799 message( STATUS "CMAKE_BUILD_TYPE ........... = ${CMAKE_BUILD_TYPE}")
800 message( STATUS "CMAKE_INSTALL_PREFIX ....... = ${CMAKE_INSTALL_PREFIX}")
801 message( STATUS "Build as SINGLE_PRECISION .. = ${SINGLE_PRECISION}")
802 message( STATUS "CMAKE_CXX_COMPILER ......... = ${CMAKE_CXX_COMPILER}")
803 message( STATUS "MPI_CXX_COMPILER ........... = ${MPI_CXX_COMPILER}")
804 message( STATUS "MPI_CXX_INCLUDE_PATH ....... = ${MPI_CXX_INCLUDE_PATH}")
805 message( STATUS "MPI_CXX_LIBRARIES .......... = ${MPI_CXX_LIBRARIES}")
806 message( STATUS "OPENBABEL2_ROOT ............ = ${OPENBABEL2_ROOT}")
807 message( STATUS "OPENBABEL2_INCLUDE_DIR ..... = ${OPENBABEL2_INCLUDE_DIR}")
808 message( STATUS "OPENBABEL2_LIBRARIES ....... = ${OPENBABEL2_LIBRARIES}")
809 message( STATUS "QHULL_ROOT ................. = ${QHULL_ROOT}")
810 message( STATUS "QHULL_INCLUDE_DIR .......... = ${QHULL_INCLUDE_DIR}")
811 message( STATUS "QHULL_LIBRARIES ............ = ${QHULL_LIBRARIES}")
812 message( STATUS "ZLIB_ROOT .................. = ${ZLIB_ROOT}")
813 message( STATUS "ZLIB_INCLUDE_DIR ........... = ${ZLIB_INCLUDE_DIR}")
814 message( STATUS "ZLIB_LIBRARIES ............. = ${ZLIB_LIBRARIES}")
815 message( STATUS "FFTW3_ROOT ................. = ${FFTW3_ROOT}")
816 message( STATUS "FFTW3_INCLUDE_DIR .......... = ${FFTW3_INCLUDE_DIR}")
817 message( STATUS "FFTW3_LIBRARIES ............ = ${FFTW3_LIBRARIES}")
818 message( STATUS "PERL_EXECUTABLE ............ = ${PERL_EXECUTABLE}")
819 message( STATUS "PYTHON_EXECUTABLE .......... = ${PYTHON_EXECUTABLE}")
820 message( STATUS "DOXYGEN_EXECUTABLE ......... = ${DOXYGEN_EXECUTABLE}")
821 message( STATUS )
822 message( STATUS "To override these options, add -D{OPTION_NAME}=... to the cmake command" )
823 message( STATUS "Particularly useful defines are for:")
824 message( STATUS )
825 message( STATUS " -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} (where OpenMD will be installed)")
826 message( STATUS " -DOPENBABEL2_ROOT=/path/to/openbabel")
827 message( STATUS " -DQHULL_ROOT=/path/to/qhull")
828 message( STATUS " -DFFTW3_ROOT=/path/to/fftw3")
829 message( STATUS )
830 IF(WIN32)
831 message( STATUS "To build and install OpenMD, enter: ")
832 message( STATUS " msbuild /m ALL_BUILD.vcxproj /p:Configuration=${CMAKE_BUILD_TYPE}")
833 message( STATUS "followed by:")
834 message( STATUS " msbuild /m INSTALL.vcxproj /p:Configuration=${CMAKE_BUILD_TYPE}")
835 ELSE(WIN32)
836 message( STATUS "To build and install OpenMD, enter \"make\" and \"make install\"")
837 ENDIF(WIN32)
838 message( STATUS )
839
840 # build a CPack driven installer package
841 IF(NOT DEFINED CMAKE_INSTALL_SYSTEM_RUNTIME_LIBS_NO_WARNINGS)
842 SET(CMAKE_INSTALL_SYSTEM_RUNTIME_LIBS_NO_WARNINGS ON)
843 ENDIF()
844 include (InstallRequiredSystemLibraries)
845 set (CPACK_RESOURCE_FILE_LICENSE
846 "${CMAKE_CURRENT_SOURCE_DIR}/LICENSE")
847 set (CPACK_PACKAGE_VERSION_MAJOR "${VERSION_MAJOR}")
848 set (CPACK_PACKAGE_VERSION_MINOR "${VERSION_MINOR}")
849 include (CPack)