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root/OpenMD/branches/development/CMakeLists.txt
Revision: 1865
Committed: Wed Apr 17 18:24:08 2013 UTC (12 years, 3 months ago) by gezelter
Content type: text/plain
File size: 27834 byte(s)
Log Message: 
Adding spatial statistics analysers.

File Contents

# User Rev Content
1 chuckv 1466 # Top level cmake script for OpenMD.
2 gezelter 1694 project(OpenMD CXX)
3     cmake_minimum_required(VERSION 2.8.5)
4 chuckv 1466
5 gezelter 1668 SET(CMAKE_MODULE_PATH "${CMAKE_SOURCE_DIR}/cmake/modules")
6    
7     if (NOT CMAKE_BUILD_TYPE)
8     set(CMAKE_BUILD_TYPE "Release")
9     endif()
10    
11 gezelter 1767 IF(WIN32)
12     ADD_DEFINITIONS(/D _CRT_SECURE_NO_WARNINGS)
13     ENDIF(WIN32)
14    
15 gezelter 1694 find_package(MPI)
16     if (NOT MPI_CXX_FOUND)
17     message(STATUS "========== OpenMD Parallel Information ==========")
18     message(STATUS )
19     message(STATUS "No MPI compiler found. Perhaps you want to set one explicitly?")
20     message(STATUS "To override the default compiler, set the environment variable")
21     message(STATUS " export CXX=/full/path/to/mpic++")
22     message(STATUS "in bash or ksh or sh. In csh or tcsh, use:")
23     message(STATUS " setenv CXX /full/path/to/mpic++")
24     message(STATUS "before running the cmake command.")
25     message(STATUS )
26     message(STATUS "=================================================")
27     endif()
28     IF ( MPI_CXX_FOUND )
29     INCLUDE_DIRECTORIES(${MPI_CXX_INCLUDE_PATH})
30     ENDIF()
31    
32 gezelter 1668 include(CheckCXXCompilerFlag)
33 gezelter 1694 include(CheckIncludeFileCXX)
34     include(CheckCXXSymbolExists)
35 gezelter 1668
36 chuckv 1466 # OpenMD version number.
37 chuckv 1496 set (VERSION_MAJOR "2")
38 gezelter 1830 set (VERSION_MINOR "1")
39 chuckv 1496 set (VERSION_TINY "0")
40 gezelter 1668 option(SINGLE_PRECISION "Build Single precision (float) version" OFF)
41    
42 gezelter 1647 IF(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
43 gezelter 1830 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 gezelter 1647 ENDIF(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
51 gezelter 1830 ADD_DEFINITIONS( -DFRC_PATH=${CMAKE_INSTALL_PREFIX}/forceFields )
52 chuckv 1466
53 gezelter 1647 # ---------- 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 gezelter 1636 FIND_PACKAGE(Subversion)
73     IF ( Subversion_FOUND AND EXISTS ${PROJECT_SOURCE_DIR}/.svn )
74     Subversion_WC_INFO(${PROJECT_SOURCE_DIR} Project)
75 gezelter 1694 MESSAGE(STATUS "Current revision is ${Project_WC_REVISION}")
76 gezelter 1636 Subversion_WC_LOG(${PROJECT_SOURCE_DIR} Project)
77     SET(SVN_REV ${Project_WC_REVISION})
78     ADD_DEFINITIONS( -DSVN_REV=${Project_WC_REVISION} )
79 gezelter 1652 SET(GENERATELOGS "${PROJECT_SOURCE_DIR}/doc/svn2cl")
80     ADD_CUSTOM_TARGET(ChangeLog
81     COMMAND ${GENERATELOGS} "--group-by-day" "--include-rev"
82     "--linelen=78" "--output=${PROJECT_BINARY_DIR}/ChangeLog" "${PROJECT_SOURCE_DIR}"
83     )
84 gezelter 1840 ELSE()
85     SET(SVN_REV Release)
86     ADD_DEFINITIONS( -DSVN_REV=Release )
87 gezelter 1636 ENDIF()
88    
89 gezelter 1694 check_include_file_cxx(conio.h HAVE_CONIO_H)
90     check_cxx_symbol_exists(strncasecmp "string.h" HAVE_STRNCASECMP)
91 gezelter 1668
92 chuckv 1466 # Optional libraries: If we can find these, we will build with them
93     # Look for OpenBabel libraries
94 chuckv 1496 find_package(OpenBabel2)
95     IF(OPENBABEL2_FOUND)
96     SET(USE_OPENBABEL)
97     include_directories(${OPENBABEL2_INCLUDE_DIR})
98 gezelter 1694 # link libraries are added only for targets that need them.
99 gezelter 1695 ELSE(OPENBABEL2_FOUND)
100 gezelter 1705 MESSAGE(STATUS "No OpenBabel found - will not build atom2md")
101 chuckv 1496 ENDIF(OPENBABEL2_FOUND)
102    
103 gezelter 1743 find_package(Eigen3)
104     if(EIGEN3_FOUND)
105     add_definitions(-DHAVE_EIGEN -DHAVE_EIGEN3)
106     include_directories(${EIGEN3_INCLUDE_DIR})
107     else()
108     find_package(Eigen2) # find and setup Eigen2
109     if(EIGEN2_FOUND)
110     add_definitions (-DHAVE_EIGEN)
111     include_directories(${EIGEN2_INCLUDE_DIR})
112     endif()
113     endif()
114    
115 chuckv 1466 #Look for QHULL Libraries
116 gezelter 1694 find_package(Qhull)
117 chuckv 1496 IF(QHULL_FOUND)
118     SET(HAVE_QHULL 1)
119 chuckv 1500 include_directories(${QHULL_INCLUDE_DIR})
120 chuckv 1496 LINK_LIBRARIES(${QHULL_LIBRARIES})
121 gezelter 1695 ELSE(QHULL_FOUND)
122 gezelter 1705 MESSAGE(STATUS "No Qhull found - will be missing some features")
123 chuckv 1496 ENDIF(QHULL_FOUND)
124 chuckv 1466
125 chuckv 1496 # zlib stuff
126     find_package(ZLIB)
127     if(ZLIB_FOUND)
128     SET(HAVE_LIBZ 1)
129     add_definitions(-DHAVE_LIBZ)
130     include_directories(${ZLIB_INCLUDE_DIR})
131     LINK_LIBRARIES(${ZLIB_LIBRARIES})
132 gezelter 1695 ELSE(ZLIB_FOUND)
133 gezelter 1705 MESSAGE(STATUS "No zlib found - will be missing compressed dump files")
134 chuckv 1496 endif(ZLIB_FOUND)
135    
136 gezelter 1695 #FFTW3
137 gezelter 1694 IF(SINGLE_PRECISION)
138     find_package(FFTW3 COMPONENTS single)
139     else()
140     find_package(FFTW3 COMPONENTS double)
141     endif(SINGLE_PRECISION)
142     if (FFTW3_FOUND)
143     include_directories (${CMAKE_SOURCE_DIR} ${CMAKE_BINARY_DIR} ${FFTW3_INCLUDE_DIR})
144 chuckv 1496 SET(HAVE_LIBFFTW 1)
145 gezelter 1668 SET(HAVE_FFTW3_H 1)
146 gezelter 1694 INCLUDE_DIRECTORIES(${FFTW3_INCLUDE_DIR})
147     LINK_LIBRARIES(${FFTW3_LIBRARIES})
148 gezelter 1695 ELSE(FFTW3_FOUND)
149 gezelter 1705 MESSAGE(STATUS "No fftw3 found - will be missing some analysis modules")
150 gezelter 1694 endif (FFTW3_FOUND)
151 chuckv 1496
152 gezelter 1694
153 gezelter 1651 # add a target to generate API documentation with Doxygen
154     find_package(Doxygen)
155     if(DOXYGEN_FOUND)
156     configure_file("${CMAKE_CURRENT_SOURCE_DIR}/doc/Doxyfile.in" "${CMAKE_CURRENT_BINARY_DIR}/doc/Doxyfile" @ONLY)
157     add_custom_target(doc
158     ${DOXYGEN_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/doc/Doxyfile"
159     WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/doc"
160     COMMENT "Generating API documentation with Doxygen" VERBATIM
161     )
162     endif(DOXYGEN_FOUND)
163 chuckv 1496
164 gezelter 1639 FIND_PACKAGE(Perl)
165     IF(PERL_FOUND)
166     SET(PERL ${PERL_EXECUTABLE})
167     ELSE(PERL_FOUND)
168 gezelter 1695 MESSAGE(STATUS "Failed to find perl - some scripts will not be made")
169 gezelter 1639 ENDIF(PERL_FOUND)
170    
171 gezelter 1695 SET(PERL_INSTALLDIRS "site" CACHE STRING "Perl installation
172     locations")
173    
174 gezelter 1639 FIND_PACKAGE(PythonInterp)
175     IF(PYTHON_EXECUTABLE)
176     SET(PYTHON ${PYTHON_EXECUTABLE})
177     ELSE(PYTHON_EXECUTABLE)
178 gezelter 1695 MESSAGE(STATUS "Failed to find python - some scripts will not be made")
179 gezelter 1639 ENDIF(PYTHON_EXECUTABLE)
180    
181 chuckv 1496 configure_file (
182     "${PROJECT_SOURCE_DIR}/src/config.h.cmake"
183 gezelter 1655 "${PROJECT_BINARY_DIR}/config.h"
184     )
185     include_directories("${PROJECT_BINARY_DIR}" "${PROJECT_SOURCE_DIR}/src")
186 chuckv 1496
187 chuckv 1466 #Add executables for build
188 gezelter 1639 set (PROGRAMS
189     openmd
190     openmd_MPI
191     Dump2XYZ
192     simpleBuilder
193     StaticProps
194     DynamicProps
195     randomBuilder
196     nanoparticleBuilder
197     thermalizer
198 kstocke1 1857 recenter
199 gezelter 1639 atom2md
200     Hydro)
201 chuckv 1466
202 gezelter 1639 set(SOURCE
203     src/antlr/ANTLRUtil.cpp
204     src/antlr/ASTFactory.cpp
205     src/antlr/ASTNULLType.cpp
206     src/antlr/ASTRefCount.cpp
207     src/antlr/BaseAST.cpp
208     src/antlr/BitSet.cpp
209     src/antlr/CharBuffer.cpp
210     src/antlr/CharScanner.cpp
211     src/antlr/CommonAST.cpp
212     src/antlr/CommonASTWithHiddenTokens.cpp
213     src/antlr/CommonHiddenStreamToken.cpp
214     src/antlr/CommonToken.cpp
215     src/antlr/InputBuffer.cpp
216     src/antlr/LLkParser.cpp
217     src/antlr/MismatchedCharException.cpp
218     src/antlr/MismatchedTokenException.cpp
219     src/antlr/NoViableAltException.cpp
220     src/antlr/NoViableAltForCharException.cpp
221     src/antlr/Parser.cpp
222     src/antlr/RecognitionException.cpp
223     src/antlr/String.cpp
224     src/antlr/Token.cpp
225     src/antlr/TokenBuffer.cpp
226     src/antlr/TokenRefCount.cpp
227     src/antlr/TokenStreamBasicFilter.cpp
228     src/antlr/TokenStreamHiddenTokenFilter.cpp
229     src/antlr/TokenStreamRewriteEngine.cpp
230     src/antlr/TokenStreamSelector.cpp
231     src/antlr/TreeParser.cpp
232     src/brains/BlockSnapshotManager.cpp
233     src/brains/DataStorage.cpp
234 gezelter 1725 src/brains/ForceField.cpp
235 gezelter 1639 src/brains/MoleculeCreator.cpp
236     src/brains/PairList.cpp
237     src/brains/Register.cpp
238     src/brains/SimSnapshotManager.cpp
239     src/brains/Snapshot.cpp
240     src/brains/Stats.cpp
241 gezelter 1748 src/constraints/Shake.cpp
242 gezelter 1639 src/constraints/Rattle.cpp
243     src/hydrodynamics/Ellipsoid.cpp
244     src/hydrodynamics/HydroProp.cpp
245     src/hydrodynamics/Sphere.cpp
246     src/integrators/DLM.cpp
247 gezelter 1766 src/flucq/FluctuatingChargeLangevin.cpp
248 gezelter 1743 src/flucq/FluctuatingChargeParameters.cpp
249 gezelter 1731 src/flucq/FluctuatingChargeNVT.cpp
250 gezelter 1743 src/flucq/FluctuatingChargePropagator.cpp
251 gezelter 1639 src/integrators/Integrator.cpp
252     src/integrators/IntegratorFactory.cpp
253     src/integrators/LangevinDynamics.cpp
254     src/integrators/LDForceManager.cpp
255     src/integrators/NgammaT.cpp
256     src/integrators/NPAT.cpp
257     src/integrators/NPrT.cpp
258     src/integrators/NPT.cpp
259     src/integrators/NPTf.cpp
260     src/integrators/NPTi.cpp
261     src/integrators/NPTsz.cpp
262     src/integrators/NPTxyz.cpp
263     src/integrators/NVE.cpp
264     src/integrators/NVT.cpp
265     src/integrators/VelocityVerletIntegrator.cpp
266     src/io/AtomTypesSectionParser.cpp
267     src/io/BaseAtomTypesSectionParser.cpp
268     src/io/BendTypesSectionParser.cpp
269     src/io/BondTypesSectionParser.cpp
270     src/io/ChargeAtomTypesSectionParser.cpp
271     src/io/DirectionalAtomTypesSectionParser.cpp
272     src/io/EAMAtomTypesSectionParser.cpp
273 gezelter 1710 src/io/FluctuatingChargeAtomTypesSectionParser.cpp
274 gezelter 1639 src/io/ForceFieldOptions.cpp
275     src/io/GayBerneAtomTypesSectionParser.cpp
276     src/io/Globals.cpp
277     src/io/InversionTypesSectionParser.cpp
278     src/io/LennardJonesAtomTypesSectionParser.cpp
279     src/io/MultipoleAtomTypesSectionParser.cpp
280     src/io/NonBondedInteractionsSectionParser.cpp
281     src/io/OptionSectionParser.cpp
282     src/io/ParamConstraint.cpp
283 gezelter 1710 src/io/PolarizableAtomTypesSectionParser.cpp
284 gezelter 1639 src/io/SCAtomTypesSectionParser.cpp
285     src/io/SectionParser.cpp
286     src/io/SectionParserManager.cpp
287     src/io/ShapeAtomTypesSectionParser.cpp
288     src/io/StickyAtomTypesSectionParser.cpp
289     src/io/StickyPowerAtomTypesSectionParser.cpp
290     src/io/TorsionTypesSectionParser.cpp
291     src/io/ZConsReader.cpp
292     src/lattice/CubicLattice.cpp
293     src/lattice/FCCLattice.cpp
294     src/lattice/Lattice.cpp
295     src/lattice/LatticeFactory.cpp
296     src/lattice/shapedLattice.cpp
297     src/math/ChebyshevT.cpp
298     src/math/ChebyshevU.cpp
299     src/math/CubicSpline.cpp
300     src/math/LegendrePolynomial.cpp
301     src/math/RealSphericalHarmonic.cpp
302     src/math/RMSD.cpp
303     src/math/SeqRandNumGen.cpp
304     src/math/SphericalHarmonic.cpp
305     src/math/Wigner3jm.cpp
306     src/mdParser/FilenameObserver.cpp
307     src/mdParser/MDLexer.cpp
308     src/mdParser/MDParser.cpp
309     src/mdParser/MDTreeParser.cpp
310 gezelter 1743 src/optimization/OptimizationFactory.cpp
311     src/optimization/Armijo.cpp
312     src/optimization/BFGS.cpp
313     src/optimization/ConjugateGradient.cpp
314     src/optimization/Constraint.cpp
315     src/optimization/EndCriteria.cpp
316     src/optimization/LineSearch.cpp
317     src/optimization/LineSearchBasedMethod.cpp
318     src/optimization/SteepestDescent.cpp
319     src/optimization/PotentialEnergyObjectiveFunction.cpp
320 gezelter 1746 src/optimization/MinimizerParameters.cpp
321 gezelter 1639 src/nonbonded/EAM.cpp
322     src/nonbonded/Electrostatic.cpp
323     src/nonbonded/GB.cpp
324     src/nonbonded/InteractionManager.cpp
325     src/nonbonded/LJ.cpp
326     src/nonbonded/MAW.cpp
327     src/nonbonded/Morse.cpp
328     src/nonbonded/RepulsivePower.cpp
329     src/nonbonded/SC.cpp
330     src/nonbonded/Sticky.cpp
331     src/nonbonded/SwitchingFunction.cpp
332     src/primitives/Atom.cpp
333     src/primitives/Bend.cpp
334     src/primitives/DirectionalAtom.cpp
335     src/primitives/GhostBend.cpp
336     src/primitives/GhostTorsion.cpp
337     src/primitives/Inversion.cpp
338     src/primitives/Molecule.cpp
339     src/primitives/RigidBody.cpp
340     src/primitives/StuntDouble.cpp
341     src/primitives/Torsion.cpp
342     src/primitives/UreyBradleyBend.cpp
343 jmarr 1780 src/perturbations/ElectricField.cpp
344 gezelter 1639 src/restraints/MolecularRestraint.cpp
345     src/restraints/ObjectRestraint.cpp
346     src/selection/HullFinder.cpp
347     src/selection/IndexFinder.cpp
348     src/selection/NameFinder.cpp
349     src/selection/SelectionCompiler.cpp
350     src/selection/SelectionEvaluator.cpp
351     src/selection/SelectionManager.cpp
352     src/selection/SelectionToken.cpp
353     src/selection/TokenMap.cpp
354     src/types/AtomStamp.cpp
355     src/types/AtomType.cpp
356     src/types/BendStamp.cpp
357     src/types/BondStamp.cpp
358     src/types/CharmmTorsionType.cpp
359     src/types/Component.cpp
360     src/types/CutoffGroupStamp.cpp
361 gezelter 1710 src/types/DirectionalAdapter.cpp
362     src/types/EAMAdapter.cpp
363     src/types/FixedChargeAdapter.cpp
364     src/types/FluctuatingChargeAdapter.cpp
365 gezelter 1639 src/types/FragmentStamp.cpp
366 gezelter 1710 src/types/GayBerneAdapter.cpp
367 gezelter 1639 src/types/ImproperCosineInversionType.cpp
368     src/types/InversionStamp.cpp
369 gezelter 1710 src/types/LennardJonesAdapter.cpp
370 gezelter 1639 src/types/MoleculeStamp.cpp
371 gezelter 1710 src/types/MultipoleAdapter.cpp
372 gezelter 1639 src/types/NonBondedInteractionType.cpp
373 gezelter 1710 src/types/PolarizableAdapter.cpp
374 gezelter 1639 src/types/RestraintStamp.cpp
375     src/types/RigidBodyStamp.cpp
376     src/types/ShapeAtomType.cpp
377 gezelter 1710 src/types/StickyAdapter.cpp
378     src/types/SuttonChenAdapter.cpp
379 gezelter 1639 src/types/TorsionStamp.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 gezelter 1731 src/rnemd/RNEMDParameters.cpp
398 gezelter 1862 src/clusters/Icosahedron.cpp
399     src/clusters/Decahedron.cpp
400 gezelter 1639 )
401 chuckv 1466
402 gezelter 1639 set( PARALLEL_SOURCE
403     src/brains/ForceManager.cpp
404     src/brains/SimCreator.cpp
405     src/brains/SimInfo.cpp
406     src/brains/Thermo.cpp
407     src/constraints/ZconstraintForceManager.cpp
408 gezelter 1743 src/flucq/FluctuatingChargeConstraints.cpp
409     src/flucq/FluctuatingChargeObjectiveFunction.cpp
410 gezelter 1730 src/integrators/LangevinHullForceManager.cpp
411 gezelter 1731 src/rnemd/RNEMD.cpp
412 gezelter 1639 src/integrators/Velocitizer.cpp
413     src/io/DumpReader.cpp
414     src/io/DumpWriter.cpp
415     src/io/RestReader.cpp
416     src/io/RestWriter.cpp
417     src/io/StatWriter.cpp
418     src/io/ZConsWriter.cpp
419     src/io/ifstrstream.cpp
420     src/math/ParallelRandNumGen.cpp
421     src/parallel/ForceDecomposition.cpp
422     src/parallel/ForceMatrixDecomposition.cpp
423     src/restraints/RestraintForceManager.cpp
424     src/restraints/ThermoIntegrationForceManager.cpp
425 gezelter 1803 src/selection/DistanceFinder.cpp
426 gezelter 1639 src/utils/ProgressBar.cpp
427 gezelter 1668 src/utils/simError.cpp
428 gezelter 1803 src/utils/OpenMDBitSet.cpp
429 gezelter 1743 src/optimization/Problem.cpp
430 gezelter 1639 )
431    
432 gezelter 1767 IF(ZLIB_FOUND)
433     set(ZLIB_SOURCE
434     src/io/gzstream.cpp
435     )
436     ENDIF(ZLIB_FOUND)
437    
438 gezelter 1639 IF(QHULL_FOUND)
439     set(QHULL_SOURCE
440     src/integrators/LangevinHullDynamics.cpp
441     src/math/Triangle.cpp
442     )
443     set(QHULL_PARALLEL_SOURCE
444     src/integrators/LangevinHullForceManager.cpp
445     src/math/ConvexHull.cpp
446     src/math/AlphaHull.cpp
447     )
448     ENDIF(QHULL_FOUND)
449    
450 gezelter 1767 IF(WIN32)
451     set(GETOPT_SOURCE
452 gezelter 1798 src/utils/wingetopt.cpp
453 gezelter 1767 )
454     ENDIF(WIN32)
455    
456     add_library(openmd_core STATIC ${SOURCE} ${QHULL_SOURCE} ${ZLIB_SOURCE} )
457 gezelter 1639 add_library(openmd_single STATIC ${PARALLEL_SOURCE} ${QHULL_PARALLEL_SOURCE} )
458    
459     IF(MPI_FOUND)
460     add_library(openmd_parallel STATIC ${PARALLEL_SOURCE} ${QHULL_PARALLEL_SOURCE} )
461     set_target_properties(openmd_parallel PROPERTIES
462     COMPILE_DEFINITIONS IS_MPI
463     )
464     ENDIF(MPI_FOUND)
465    
466     add_executable(openmd src/applications/openmd/openmd.cpp)
467     target_link_libraries(openmd openmd_single openmd_core openmd_single openmd_core)
468    
469     if (MPI_FOUND)
470     add_executable(openmd_MPI src/applications/openmd/openmd.cpp)
471     set_target_properties(openmd_MPI PROPERTIES
472     COMPILE_DEFINITIONS IS_MPI
473     )
474     target_link_libraries(openmd_MPI openmd_parallel openmd_core openmd_parallel openmd_core)
475 gezelter 1647 INSTALL(TARGETS
476     openmd_parallel openmd_MPI
477     RUNTIME DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
478     LIBRARY DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
479     ARCHIVE DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
480     )
481 gezelter 1639 ENDIF (MPI_FOUND)
482    
483     set (DUMP2XYZSOURCE
484     src/applications/dump2Xyz/Dump2XYZ.cpp
485 gezelter 1655 src/applications/dump2Xyz/Dump2XYZCmd.cpp
486 gezelter 1639 )
487    
488     set (DYNAMICPROPSSOURCE
489     src/applications/dynamicProps/ActionCorrFunc.cpp
490     src/applications/dynamicProps/CrossTimeCorrFunc.cpp
491     src/applications/dynamicProps/DipoleCorrFunc.cpp
492     src/applications/dynamicProps/DirectionalRCorrFunc.cpp
493     src/applications/dynamicProps/DynamicProps.cpp
494     src/applications/dynamicProps/EnergyCorrFunc.cpp
495     src/applications/dynamicProps/FrameTimeCorrFunc.cpp
496     src/applications/dynamicProps/LegendreCorrFunc.cpp
497     src/applications/dynamicProps/MomentumCorrFunc.cpp
498     src/applications/dynamicProps/ParticleTimeCorrFunc.cpp
499     src/applications/dynamicProps/RadialRCorrFunc.cpp
500     src/applications/dynamicProps/RCorrFunc.cpp
501 gezelter 1812 src/applications/dynamicProps/SelectionCorrFunc.cpp
502 gezelter 1639 src/applications/dynamicProps/StressCorrFunc.cpp
503     src/applications/dynamicProps/SystemDipoleCorrFunc.cpp
504     src/applications/dynamicProps/ThetaCorrFunc.cpp
505     src/applications/dynamicProps/TimeCorrFunc.cpp
506     src/applications/dynamicProps/VCorrFunc.cpp
507 gezelter 1655 src/applications/dynamicProps/DynamicPropsCmd.cpp
508 gezelter 1639 )
509    
510     set (HYDROSOURCE
511     src/applications/hydrodynamics/AnalyticalModel.cpp
512     src/applications/hydrodynamics/ApproximationModel.cpp
513     src/applications/hydrodynamics/BeadModel.cpp
514     src/applications/hydrodynamics/CompositeShape.cpp
515     src/applications/hydrodynamics/Hydro.cpp
516     src/applications/hydrodynamics/HydrodynamicsModel.cpp
517     src/applications/hydrodynamics/HydrodynamicsModelFactory.cpp
518     src/applications/hydrodynamics/RoughShell.cpp
519     src/applications/hydrodynamics/ShapeBuilder.cpp
520 gezelter 1655 src/applications/hydrodynamics/HydroCmd.cpp
521 gezelter 1639 )
522    
523     set (STATICPROPSSOURCE
524     src/applications/staticProps/AngleR.cpp
525     src/applications/staticProps/BondAngleDistribution.cpp
526     src/applications/staticProps/BondOrderParameter.cpp
527     src/applications/staticProps/BOPofR.cpp
528     src/applications/staticProps/DensityPlot.cpp
529     src/applications/staticProps/GofAngle2.cpp
530     src/applications/staticProps/GofR.cpp
531     src/applications/staticProps/GofRAngle.cpp
532     src/applications/staticProps/GofRZ.cpp
533     src/applications/staticProps/GofXyz.cpp
534     src/applications/staticProps/GofZ.cpp
535     src/applications/staticProps/Hxy.cpp
536     src/applications/staticProps/NanoLength.cpp
537     src/applications/staticProps/NanoVolume.cpp
538     src/applications/staticProps/ObjectCount.cpp
539     src/applications/staticProps/P2OrderParameter.cpp
540     src/applications/staticProps/pAngle.cpp
541     src/applications/staticProps/RadialDistrFunc.cpp
542     src/applications/staticProps/RhoR.cpp
543     src/applications/staticProps/RhoZ.cpp
544     src/applications/staticProps/RippleOP.cpp
545 gezelter 1865 src/applications/staticProps/RNEMDStats.cpp
546 gezelter 1639 src/applications/staticProps/SCDOrderParameter.cpp
547 gezelter 1865 src/applications/staticProps/SpatialStatistics.cpp
548 gezelter 1639 src/applications/staticProps/StaticProps.cpp
549     src/applications/staticProps/TetrahedralityParam.cpp
550 gezelter 1763 src/applications/staticProps/TetrahedralityParamZ.cpp
551 gezelter 1639 src/applications/staticProps/TwoDGofR.cpp
552 gezelter 1655 src/applications/staticProps/StaticPropsCmd.cpp
553 gezelter 1639 )
554    
555     set (NANOPARTICLEBUILDERSOURCE
556     src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp
557     src/applications/nanoparticleBuilder/shapedLatticeSpherical.cpp
558 gezelter 1655 src/applications/nanoparticleBuilder/nanoparticleBuilderCmd.cpp
559 gezelter 1639 )
560    
561 kstocke1 1701 set (NANORODBUILDERSOURCE
562     src/applications/nanoparticleBuilder/nanorodBuilder.cpp
563     src/applications/nanoparticleBuilder/shapedLatticeRod.cpp
564 gezelter 1864 src/applications/nanoparticleBuilder/shapedLatticeEllipsoid.cpp
565 kstocke1 1701 src/applications/nanoparticleBuilder/nanorodBuilderCmd.cpp
566     )
567    
568     set (NANOROD_PENTBUILDERSOURCE
569     src/applications/nanoparticleBuilder/nanorod_pentBuilder.cpp
570     src/applications/nanoparticleBuilder/nanorod_pentBuilderCmd.cpp
571     src/applications/nanoparticleBuilder/shapedLatticePentRod.cpp
572     )
573    
574 gezelter 1860 set (ICOSAHEDRALBUILDERSOURCE
575     src/applications/nanoparticleBuilder/icosahedralBuilder.cpp
576     src/applications/nanoparticleBuilder/icosahedralBuilderCmd.cpp
577     )
578    
579 gezelter 1639 set (RANDOMBUILDERSOURCE
580     src/applications/randomBuilder/randomBuilder.cpp
581 gezelter 1655 src/applications/randomBuilder/randomBuilderCmd.cpp
582 gezelter 1639 )
583    
584     set(SIMPLEBUILDERSOURCE
585     src/applications/simpleBuilder/simpleBuilder.cpp
586 gezelter 1655 src/applications/simpleBuilder/simpleBuilderCmd.cpp
587 gezelter 1639 )
588    
589     set(THERMALIZERSOURCE
590     src/applications/thermalizer/thermalizer.cpp
591 gezelter 1655 src/applications/thermalizer/thermalizerCmd.cpp
592 gezelter 1639 )
593    
594 kstocke1 1857 set(RECENTERSOURCE
595     src/applications/recenter/recenter.cpp
596     src/applications/recenter/recenterCmd.cpp
597     )
598    
599 gezelter 1767 add_executable(Dump2XYZ ${DUMP2XYZSOURCE} ${GETOPT_SOURCE})
600 gezelter 1639 target_link_libraries(Dump2XYZ openmd_single openmd_core openmd_single openmd_core)
601 gezelter 1767 add_executable(DynamicProps ${DYNAMICPROPSSOURCE} ${GETOPT_SOURCE})
602 gezelter 1639 target_link_libraries(DynamicProps openmd_single openmd_core openmd_single openmd_core)
603 gezelter 1767 add_executable(Hydro ${HYDROSOURCE} ${GETOPT_SOURCE})
604 gezelter 1639 target_link_libraries(Hydro openmd_single openmd_core openmd_single openmd_core)
605 gezelter 1767 add_executable(StaticProps ${STATICPROPSSOURCE} ${GETOPT_SOURCE})
606 gezelter 1639 target_link_libraries(StaticProps openmd_single openmd_core openmd_single openmd_core)
607 gezelter 1767 add_executable(nanoparticleBuilder ${NANOPARTICLEBUILDERSOURCE} ${GETOPT_SOURCE})
608 gezelter 1812 target_link_libraries(nanoparticleBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
609 gezelter 1767 add_executable(nanorodBuilder ${NANORODBUILDERSOURCE} ${GETOPT_SOURCE})
610 gezelter 1812 target_link_libraries(nanorodBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
611 gezelter 1767 add_executable(nanorod_pentBuilder ${NANOROD_PENTBUILDERSOURCE} ${GETOPT_SOURCE})
612 gezelter 1812 target_link_libraries(nanorod_pentBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
613 gezelter 1860 add_executable(icosahedralBuilder ${ICOSAHEDRALBUILDERSOURCE} ${GETOPT_SOURCE})
614     target_link_libraries(icosahedralBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
615 gezelter 1767 add_executable(randomBuilder ${RANDOMBUILDERSOURCE} ${GETOPT_SOURCE})
616 gezelter 1812 target_link_libraries(randomBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
617 gezelter 1767 add_executable(simpleBuilder ${SIMPLEBUILDERSOURCE} ${GETOPT_SOURCE})
618 gezelter 1812 target_link_libraries(simpleBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
619 gezelter 1767 add_executable(thermalizer ${THERMALIZERSOURCE} ${GETOPT_SOURCE})
620 gezelter 1812 target_link_libraries(thermalizer openmd_single openmd_core openmd_single openmd_core openmd_single)
621 kstocke1 1857 add_executable(recenter ${RECENTERSOURCE} ${GETOPT_SOURCE})
622     target_link_libraries(recenter openmd_single openmd_core openmd_single openmd_core openmd_single)
623 gezelter 1639
624     if (OPENBABEL2_FOUND)
625     set (ATOM2MDSOURCE
626     src/applications/atom2md/atom2md.cpp
627     src/applications/atom2md/openmdformat.cpp
628     )
629 gezelter 1767 add_executable(atom2md ${ATOM2MDSOURCE} ${GETOPT_SOURCE})
630 gezelter 1699 target_link_libraries(atom2md openmd_single openmd_core openmd_single openmd_core ${OPENBABEL2_LIBRARIES})
631 gezelter 1647 INSTALL(TARGETS atom2md RUNTIME DESTINATION bin
632     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
633 gezelter 1639 ENDIF (OPENBABEL2_FOUND)
634    
635    
636     set(PY_FILES
637     src/applications/hydrodynamics/diffExplainer
638     src/applications/utilities/affineScale
639     src/applications/utilities/dumpConverter
640     src/applications/utilities/md-solvator
641     src/applications/utilities/md2md
642     src/applications/utilities/mdSplit
643     src/applications/utilities/principalAxisCalculator
644 gezelter 1798 src/applications/utilities/stat2thcond
645 gezelter 1639 src/applications/utilities/stat2visco
646     src/applications/utilities/waterRotator
647 gezelter 1668 src/applications/utilities/waterReplacer
648 gezelter 1639 )
649    
650     IF(PYTHON_EXECUTABLE)
651 gezelter 1798 IF(WIN32)
652     SET(PYEXT ".py")
653     ELSE(WIN32)
654     SET(PYEXT "")
655     ENDIF(WIN32)
656    
657     foreach(PY_FILE ${PY_FILES})
658     GET_FILENAME_COMPONENT(filename "${PY_FILE}" NAME)
659     CONFIGURE_FILE(${PY_FILE}
660     "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PYEXT}" @ONLY)
661     INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PYEXT}"
662     DESTINATION bin
663     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
664     endforeach(PY_FILE)
665 gezelter 1639 ENDIF(PYTHON_EXECUTABLE)
666    
667     set(PERL_FILES
668     src/applications/utilities/solvator
669     src/applications/utilities/waterBoxer
670     )
671    
672     IF(PERL_FOUND)
673 gezelter 1798 IF(WIN32)
674     SET(PLEXT ".PL")
675     ELSE(WIN32)
676     SET(PLEXT "")
677     ENDIF(WIN32)
678 gezelter 1647
679 gezelter 1798 foreach(PERL_FILE ${PERL_FILES})
680     GET_FILENAME_COMPONENT(filename "${PERL_FILE}" NAME)
681     configure_file(${PERL_FILE} "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PLEXT}" @ONLY)
682     INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PLEXT}"
683     DESTINATION bin
684     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
685    
686     endforeach(PERL_FILE)
687 gezelter 1639 ENDIF(PERL_FOUND)
688 gezelter 1647
689 gezelter 1812
690 gezelter 1652 INSTALL(FILES AUTHORS LICENSE README INSTALL DESTINATION .
691 gezelter 1647 PERMISSIONS OWNER_READ GROUP_READ WORLD_READ)
692     INSTALL(TARGETS
693     openmd_core
694     openmd_single
695     openmd
696     Dump2XYZ
697     simpleBuilder
698     StaticProps
699     DynamicProps
700     randomBuilder
701     nanoparticleBuilder
702 gezelter 1812 nanorodBuilder
703     nanorod_pentBuilder
704 gezelter 1647 thermalizer
705 kstocke1 1857 recenter
706 gezelter 1647 Hydro
707     RUNTIME DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
708     LIBRARY DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
709     ARCHIVE DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
710     )
711    
712     install(DIRECTORY forceFields/
713     DESTINATION forceFields
714 gezelter 1650 DIRECTORY_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
715     PATTERN ".svn" EXCLUDE
716 gezelter 1647 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
717     install(DIRECTORY samples/
718     DESTINATION samples
719 gezelter 1650 DIRECTORY_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
720     PATTERN ".svn" EXCLUDE
721 gezelter 1651 PATTERN "*.dump" EXCLUDE
722     PATTERN "*.stat" EXCLUDE
723 gezelter 1798 PATTERN "*.eor" EXCLUDE
724     PATTERN "*.rnemd" EXCLUDE
725 gezelter 1812 PATTERN "*.fz" EXCLUDE
726 gezelter 1647 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
727 gezelter 1812
728     configure_file( samples/builders/runMe.in
729     "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/runMe" @ONLY)
730     INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/runMe"
731     DESTINATION samples/builders
732     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
733    
734    
735 gezelter 1651 INSTALL(FILES "${CMAKE_CURRENT_SOURCE_DIR}/doc/OpenMDmanual.pdf"
736     DESTINATION doc
737     PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
738 gezelter 1694
739     message( STATUS)
740     message( STATUS "========== OpenMD Build Information ==========")
741     message( STATUS "Current revision ........... = ${SVN_REV}")
742     message( STATUS "CMAKE_SYSTEM ............... = ${CMAKE_SYSTEM}")
743     message( STATUS "==============================================")
744     message( STATUS "CMAKE_BUILD_TYPE ........... = ${CMAKE_BUILD_TYPE}")
745     message( STATUS "CMAKE_INSTALL_PREFIX ....... = ${CMAKE_INSTALL_PREFIX}")
746 gezelter 1695 message( STATUS "Build as SINGLE_PRECISION .. = ${SINGLE_PRECISION}")
747 gezelter 1694 message( STATUS "CMAKE_CXX_COMPILER ......... = ${CMAKE_CXX_COMPILER}")
748     message( STATUS "MPI_CXX_COMPILER ........... = ${MPI_CXX_COMPILER}")
749     message( STATUS "MPI_CXX_INCLUDE_PATH ....... = ${MPI_CXX_INCLUDE_PATH}")
750     message( STATUS "MPI_CXX_LIBRARIES .......... = ${MPI_CXX_LIBRARIES}")
751 gezelter 1699 message( STATUS "OPENBABEL2_ROOT ............ = ${OPENBABEL2_ROOT}")
752 gezelter 1694 message( STATUS "OPENBABEL2_INCLUDE_DIR ..... = ${OPENBABEL2_INCLUDE_DIR}")
753     message( STATUS "OPENBABEL2_LIBRARIES ....... = ${OPENBABEL2_LIBRARIES}")
754 gezelter 1695 message( STATUS "QHULL_ROOT ................. = ${QHULL_ROOT}")
755 gezelter 1694 message( STATUS "QHULL_INCLUDE_DIR .......... = ${QHULL_INCLUDE_DIR}")
756     message( STATUS "QHULL_LIBRARIES ............ = ${QHULL_LIBRARIES}")
757 gezelter 1695 message( STATUS "ZLIB_ROOT .................. = ${ZLIB_ROOT}")
758 gezelter 1694 message( STATUS "ZLIB_INCLUDE_DIR ........... = ${ZLIB_INCLUDE_DIR}")
759     message( STATUS "ZLIB_LIBRARIES ............. = ${ZLIB_LIBRARIES}")
760 gezelter 1699 message( STATUS "FFTW3_ROOT ................. = ${FFTW3_ROOT}")
761 gezelter 1694 message( STATUS "FFTW3_INCLUDE_DIR .......... = ${FFTW3_INCLUDE_DIR}")
762     message( STATUS "FFTW3_LIBRARIES ............ = ${FFTW3_LIBRARIES}")
763 gezelter 1695 message( STATUS "PERL_EXECUTABLE ............ = ${PERL_EXECUTABLE}")
764     message( STATUS "PYTHON_EXECUTABLE .......... = ${PYTHON_EXECUTABLE}")
765 gezelter 1694 message( STATUS "DOXYGEN_EXECUTABLE ......... = ${DOXYGEN_EXECUTABLE}")
766 gezelter 1695 message( STATUS )
767 gezelter 1696 message( STATUS "To override these options, add -D{OPTION_NAME}=... to the cmake command" )
768     message( STATUS "Particularly useful defines are for:")
769     message( STATUS )
770 gezelter 1699 message( STATUS " -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} (where OpenMD will be installed)")
771     message( STATUS " -DOPENBABEL2_ROOT=/path/to/openbabel")
772     message( STATUS " -DQHULL_ROOT=/path/to/qhull")
773     message( STATUS " -DFFTW3_ROOT=/path/to/fftw3")
774 gezelter 1696 message( STATUS )
775 gezelter 1830 IF(WIN32)
776     message( STATUS "To build and install OpenMD, enter: ")
777     message( STATUS " msbuild /m ALL_BUILD.vcxproj /p:Configuration=${CMAKE_BUILD_TYPE}")
778     message( STATUS "followed by:")
779     message( STATUS " msbuild /m INSTALL.vcxproj /p:Configuration=${CMAKE_BUILD_TYPE}")
780     ELSE(WIN32)
781     message( STATUS "To build and install OpenMD, enter \"make\" and \"make install\"")
782     ENDIF(WIN32)
783 gezelter 1696 message( STATUS )
784 gezelter 1798
785     # build a CPack driven installer package
786     IF(NOT DEFINED CMAKE_INSTALL_SYSTEM_RUNTIME_LIBS_NO_WARNINGS)
787     SET(CMAKE_INSTALL_SYSTEM_RUNTIME_LIBS_NO_WARNINGS ON)
788     ENDIF()
789     include (InstallRequiredSystemLibraries)
790     set (CPACK_RESOURCE_FILE_LICENSE
791     "${CMAKE_CURRENT_SOURCE_DIR}/LICENSE")
792     set (CPACK_PACKAGE_VERSION_MAJOR "${VERSION_MAJOR}")
793     set (CPACK_PACKAGE_VERSION_MINOR "${VERSION_MINOR}")
794     include (CPack)