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root/OpenMD/branches/development/CMakeLists.txt
Revision: 1864
Committed: Fri Apr 12 21:21:45 2013 UTC (12 years, 1 month ago) by gezelter
Content type: text/plain
File size: 27739 byte(s)
Log Message: 
Added an ellipsoidal shaped lattice

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     src/applications/staticProps/SCDOrderParameter.cpp
546     src/applications/staticProps/StaticProps.cpp
547     src/applications/staticProps/TetrahedralityParam.cpp
548 gezelter 1763 src/applications/staticProps/TetrahedralityParamZ.cpp
549 gezelter 1639 src/applications/staticProps/TwoDGofR.cpp
550 gezelter 1655 src/applications/staticProps/StaticPropsCmd.cpp
551 gezelter 1639 )
552    
553     set (NANOPARTICLEBUILDERSOURCE
554     src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp
555     src/applications/nanoparticleBuilder/shapedLatticeSpherical.cpp
556 gezelter 1655 src/applications/nanoparticleBuilder/nanoparticleBuilderCmd.cpp
557 gezelter 1639 )
558    
559 kstocke1 1701 set (NANORODBUILDERSOURCE
560     src/applications/nanoparticleBuilder/nanorodBuilder.cpp
561     src/applications/nanoparticleBuilder/shapedLatticeRod.cpp
562 gezelter 1864 src/applications/nanoparticleBuilder/shapedLatticeEllipsoid.cpp
563 kstocke1 1701 src/applications/nanoparticleBuilder/nanorodBuilderCmd.cpp
564     )
565    
566     set (NANOROD_PENTBUILDERSOURCE
567     src/applications/nanoparticleBuilder/nanorod_pentBuilder.cpp
568     src/applications/nanoparticleBuilder/nanorod_pentBuilderCmd.cpp
569     src/applications/nanoparticleBuilder/shapedLatticePentRod.cpp
570     )
571    
572 gezelter 1860 set (ICOSAHEDRALBUILDERSOURCE
573     src/applications/nanoparticleBuilder/icosahedralBuilder.cpp
574     src/applications/nanoparticleBuilder/icosahedralBuilderCmd.cpp
575     )
576    
577 gezelter 1639 set (RANDOMBUILDERSOURCE
578     src/applications/randomBuilder/randomBuilder.cpp
579 gezelter 1655 src/applications/randomBuilder/randomBuilderCmd.cpp
580 gezelter 1639 )
581    
582     set(SIMPLEBUILDERSOURCE
583     src/applications/simpleBuilder/simpleBuilder.cpp
584 gezelter 1655 src/applications/simpleBuilder/simpleBuilderCmd.cpp
585 gezelter 1639 )
586    
587     set(THERMALIZERSOURCE
588     src/applications/thermalizer/thermalizer.cpp
589 gezelter 1655 src/applications/thermalizer/thermalizerCmd.cpp
590 gezelter 1639 )
591    
592 kstocke1 1857 set(RECENTERSOURCE
593     src/applications/recenter/recenter.cpp
594     src/applications/recenter/recenterCmd.cpp
595     )
596    
597 gezelter 1767 add_executable(Dump2XYZ ${DUMP2XYZSOURCE} ${GETOPT_SOURCE})
598 gezelter 1639 target_link_libraries(Dump2XYZ openmd_single openmd_core openmd_single openmd_core)
599 gezelter 1767 add_executable(DynamicProps ${DYNAMICPROPSSOURCE} ${GETOPT_SOURCE})
600 gezelter 1639 target_link_libraries(DynamicProps openmd_single openmd_core openmd_single openmd_core)
601 gezelter 1767 add_executable(Hydro ${HYDROSOURCE} ${GETOPT_SOURCE})
602 gezelter 1639 target_link_libraries(Hydro openmd_single openmd_core openmd_single openmd_core)
603 gezelter 1767 add_executable(StaticProps ${STATICPROPSSOURCE} ${GETOPT_SOURCE})
604 gezelter 1639 target_link_libraries(StaticProps openmd_single openmd_core openmd_single openmd_core)
605 gezelter 1767 add_executable(nanoparticleBuilder ${NANOPARTICLEBUILDERSOURCE} ${GETOPT_SOURCE})
606 gezelter 1812 target_link_libraries(nanoparticleBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
607 gezelter 1767 add_executable(nanorodBuilder ${NANORODBUILDERSOURCE} ${GETOPT_SOURCE})
608 gezelter 1812 target_link_libraries(nanorodBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
609 gezelter 1767 add_executable(nanorod_pentBuilder ${NANOROD_PENTBUILDERSOURCE} ${GETOPT_SOURCE})
610 gezelter 1812 target_link_libraries(nanorod_pentBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
611 gezelter 1860 add_executable(icosahedralBuilder ${ICOSAHEDRALBUILDERSOURCE} ${GETOPT_SOURCE})
612     target_link_libraries(icosahedralBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
613 gezelter 1767 add_executable(randomBuilder ${RANDOMBUILDERSOURCE} ${GETOPT_SOURCE})
614 gezelter 1812 target_link_libraries(randomBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
615 gezelter 1767 add_executable(simpleBuilder ${SIMPLEBUILDERSOURCE} ${GETOPT_SOURCE})
616 gezelter 1812 target_link_libraries(simpleBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
617 gezelter 1767 add_executable(thermalizer ${THERMALIZERSOURCE} ${GETOPT_SOURCE})
618 gezelter 1812 target_link_libraries(thermalizer openmd_single openmd_core openmd_single openmd_core openmd_single)
619 kstocke1 1857 add_executable(recenter ${RECENTERSOURCE} ${GETOPT_SOURCE})
620     target_link_libraries(recenter openmd_single openmd_core openmd_single openmd_core openmd_single)
621 gezelter 1639
622     if (OPENBABEL2_FOUND)
623     set (ATOM2MDSOURCE
624     src/applications/atom2md/atom2md.cpp
625     src/applications/atom2md/openmdformat.cpp
626     )
627 gezelter 1767 add_executable(atom2md ${ATOM2MDSOURCE} ${GETOPT_SOURCE})
628 gezelter 1699 target_link_libraries(atom2md openmd_single openmd_core openmd_single openmd_core ${OPENBABEL2_LIBRARIES})
629 gezelter 1647 INSTALL(TARGETS atom2md RUNTIME DESTINATION bin
630     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
631 gezelter 1639 ENDIF (OPENBABEL2_FOUND)
632    
633    
634     set(PY_FILES
635     src/applications/hydrodynamics/diffExplainer
636     src/applications/utilities/affineScale
637     src/applications/utilities/dumpConverter
638     src/applications/utilities/md-solvator
639     src/applications/utilities/md2md
640     src/applications/utilities/mdSplit
641     src/applications/utilities/principalAxisCalculator
642 gezelter 1798 src/applications/utilities/stat2thcond
643 gezelter 1639 src/applications/utilities/stat2visco
644     src/applications/utilities/waterRotator
645 gezelter 1668 src/applications/utilities/waterReplacer
646 gezelter 1639 )
647    
648     IF(PYTHON_EXECUTABLE)
649 gezelter 1798 IF(WIN32)
650     SET(PYEXT ".py")
651     ELSE(WIN32)
652     SET(PYEXT "")
653     ENDIF(WIN32)
654    
655     foreach(PY_FILE ${PY_FILES})
656     GET_FILENAME_COMPONENT(filename "${PY_FILE}" NAME)
657     CONFIGURE_FILE(${PY_FILE}
658     "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PYEXT}" @ONLY)
659     INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PYEXT}"
660     DESTINATION bin
661     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
662     endforeach(PY_FILE)
663 gezelter 1639 ENDIF(PYTHON_EXECUTABLE)
664    
665     set(PERL_FILES
666     src/applications/utilities/solvator
667     src/applications/utilities/waterBoxer
668     )
669    
670     IF(PERL_FOUND)
671 gezelter 1798 IF(WIN32)
672     SET(PLEXT ".PL")
673     ELSE(WIN32)
674     SET(PLEXT "")
675     ENDIF(WIN32)
676 gezelter 1647
677 gezelter 1798 foreach(PERL_FILE ${PERL_FILES})
678     GET_FILENAME_COMPONENT(filename "${PERL_FILE}" NAME)
679     configure_file(${PERL_FILE} "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PLEXT}" @ONLY)
680     INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PLEXT}"
681     DESTINATION bin
682     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
683    
684     endforeach(PERL_FILE)
685 gezelter 1639 ENDIF(PERL_FOUND)
686 gezelter 1647
687 gezelter 1812
688 gezelter 1652 INSTALL(FILES AUTHORS LICENSE README INSTALL DESTINATION .
689 gezelter 1647 PERMISSIONS OWNER_READ GROUP_READ WORLD_READ)
690     INSTALL(TARGETS
691     openmd_core
692     openmd_single
693     openmd
694     Dump2XYZ
695     simpleBuilder
696     StaticProps
697     DynamicProps
698     randomBuilder
699     nanoparticleBuilder
700 gezelter 1812 nanorodBuilder
701     nanorod_pentBuilder
702 gezelter 1647 thermalizer
703 kstocke1 1857 recenter
704 gezelter 1647 Hydro
705     RUNTIME DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
706     LIBRARY DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
707     ARCHIVE DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
708     )
709    
710     install(DIRECTORY forceFields/
711     DESTINATION forceFields
712 gezelter 1650 DIRECTORY_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
713     PATTERN ".svn" EXCLUDE
714 gezelter 1647 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
715     install(DIRECTORY samples/
716     DESTINATION samples
717 gezelter 1650 DIRECTORY_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
718     PATTERN ".svn" EXCLUDE
719 gezelter 1651 PATTERN "*.dump" EXCLUDE
720     PATTERN "*.stat" EXCLUDE
721 gezelter 1798 PATTERN "*.eor" EXCLUDE
722     PATTERN "*.rnemd" EXCLUDE
723 gezelter 1812 PATTERN "*.fz" EXCLUDE
724 gezelter 1647 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
725 gezelter 1812
726     configure_file( samples/builders/runMe.in
727     "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/runMe" @ONLY)
728     INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/runMe"
729     DESTINATION samples/builders
730     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
731    
732    
733 gezelter 1651 INSTALL(FILES "${CMAKE_CURRENT_SOURCE_DIR}/doc/OpenMDmanual.pdf"
734     DESTINATION doc
735     PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
736 gezelter 1694
737     message( STATUS)
738     message( STATUS "========== OpenMD Build Information ==========")
739     message( STATUS "Current revision ........... = ${SVN_REV}")
740     message( STATUS "CMAKE_SYSTEM ............... = ${CMAKE_SYSTEM}")
741     message( STATUS "==============================================")
742     message( STATUS "CMAKE_BUILD_TYPE ........... = ${CMAKE_BUILD_TYPE}")
743     message( STATUS "CMAKE_INSTALL_PREFIX ....... = ${CMAKE_INSTALL_PREFIX}")
744 gezelter 1695 message( STATUS "Build as SINGLE_PRECISION .. = ${SINGLE_PRECISION}")
745 gezelter 1694 message( STATUS "CMAKE_CXX_COMPILER ......... = ${CMAKE_CXX_COMPILER}")
746     message( STATUS "MPI_CXX_COMPILER ........... = ${MPI_CXX_COMPILER}")
747     message( STATUS "MPI_CXX_INCLUDE_PATH ....... = ${MPI_CXX_INCLUDE_PATH}")
748     message( STATUS "MPI_CXX_LIBRARIES .......... = ${MPI_CXX_LIBRARIES}")
749 gezelter 1699 message( STATUS "OPENBABEL2_ROOT ............ = ${OPENBABEL2_ROOT}")
750 gezelter 1694 message( STATUS "OPENBABEL2_INCLUDE_DIR ..... = ${OPENBABEL2_INCLUDE_DIR}")
751     message( STATUS "OPENBABEL2_LIBRARIES ....... = ${OPENBABEL2_LIBRARIES}")
752 gezelter 1695 message( STATUS "QHULL_ROOT ................. = ${QHULL_ROOT}")
753 gezelter 1694 message( STATUS "QHULL_INCLUDE_DIR .......... = ${QHULL_INCLUDE_DIR}")
754     message( STATUS "QHULL_LIBRARIES ............ = ${QHULL_LIBRARIES}")
755 gezelter 1695 message( STATUS "ZLIB_ROOT .................. = ${ZLIB_ROOT}")
756 gezelter 1694 message( STATUS "ZLIB_INCLUDE_DIR ........... = ${ZLIB_INCLUDE_DIR}")
757     message( STATUS "ZLIB_LIBRARIES ............. = ${ZLIB_LIBRARIES}")
758 gezelter 1699 message( STATUS "FFTW3_ROOT ................. = ${FFTW3_ROOT}")
759 gezelter 1694 message( STATUS "FFTW3_INCLUDE_DIR .......... = ${FFTW3_INCLUDE_DIR}")
760     message( STATUS "FFTW3_LIBRARIES ............ = ${FFTW3_LIBRARIES}")
761 gezelter 1695 message( STATUS "PERL_EXECUTABLE ............ = ${PERL_EXECUTABLE}")
762     message( STATUS "PYTHON_EXECUTABLE .......... = ${PYTHON_EXECUTABLE}")
763 gezelter 1694 message( STATUS "DOXYGEN_EXECUTABLE ......... = ${DOXYGEN_EXECUTABLE}")
764 gezelter 1695 message( STATUS )
765 gezelter 1696 message( STATUS "To override these options, add -D{OPTION_NAME}=... to the cmake command" )
766     message( STATUS "Particularly useful defines are for:")
767     message( STATUS )
768 gezelter 1699 message( STATUS " -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} (where OpenMD will be installed)")
769     message( STATUS " -DOPENBABEL2_ROOT=/path/to/openbabel")
770     message( STATUS " -DQHULL_ROOT=/path/to/qhull")
771     message( STATUS " -DFFTW3_ROOT=/path/to/fftw3")
772 gezelter 1696 message( STATUS )
773 gezelter 1830 IF(WIN32)
774     message( STATUS "To build and install OpenMD, enter: ")
775     message( STATUS " msbuild /m ALL_BUILD.vcxproj /p:Configuration=${CMAKE_BUILD_TYPE}")
776     message( STATUS "followed by:")
777     message( STATUS " msbuild /m INSTALL.vcxproj /p:Configuration=${CMAKE_BUILD_TYPE}")
778     ELSE(WIN32)
779     message( STATUS "To build and install OpenMD, enter \"make\" and \"make install\"")
780     ENDIF(WIN32)
781 gezelter 1696 message( STATUS )
782 gezelter 1798
783     # build a CPack driven installer package
784     IF(NOT DEFINED CMAKE_INSTALL_SYSTEM_RUNTIME_LIBS_NO_WARNINGS)
785     SET(CMAKE_INSTALL_SYSTEM_RUNTIME_LIBS_NO_WARNINGS ON)
786     ENDIF()
787     include (InstallRequiredSystemLibraries)
788     set (CPACK_RESOURCE_FILE_LICENSE
789     "${CMAKE_CURRENT_SOURCE_DIR}/LICENSE")
790     set (CPACK_PACKAGE_VERSION_MAJOR "${VERSION_MAJOR}")
791     set (CPACK_PACKAGE_VERSION_MINOR "${VERSION_MINOR}")
792     include (CPack)