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root/OpenMD/trunk/CMakeLists.txt
Revision: 1934
Committed: Mon Aug 26 14:15:09 2013 UTC (11 years, 11 months ago) by gezelter
Content type: text/plain
File size: 27949 byte(s)
Log Message: 
Added OH bond time correlation function

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 1879 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 1790 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 1790 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" "${PROJECT_SOURCE_DIR}"
83     )
84 gezelter 1836 ELSE()
85     SET(SVN_REV Release)
86     ADD_DEFINITIONS( -DSVN_REV=Release )
87 gezelter 1636 ENDIF()
88    
89 gezelter 1694 check_include_file_cxx(conio.h HAVE_CONIO_H)
90     check_cxx_symbol_exists(strncasecmp "string.h" HAVE_STRNCASECMP)
91 gezelter 1668
92 chuckv 1466 # Optional libraries: If we can find these, we will build with them
93     # Look for OpenBabel libraries
94 chuckv 1496 find_package(OpenBabel2)
95     IF(OPENBABEL2_FOUND)
96     SET(USE_OPENBABEL)
97     include_directories(${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 1879 SET(QHULL_USE_STATIC 1)
117 gezelter 1694 find_package(Qhull)
118 chuckv 1496 IF(QHULL_FOUND)
119     SET(HAVE_QHULL 1)
120 chuckv 1500 include_directories(${QHULL_INCLUDE_DIR})
121 chuckv 1496 LINK_LIBRARIES(${QHULL_LIBRARIES})
122 gezelter 1695 ELSE(QHULL_FOUND)
123 gezelter 1705 MESSAGE(STATUS "No Qhull found - will be missing some features")
124 chuckv 1496 ENDIF(QHULL_FOUND)
125 chuckv 1466
126 chuckv 1496 # zlib stuff
127     find_package(ZLIB)
128     if(ZLIB_FOUND)
129     SET(HAVE_LIBZ 1)
130     add_definitions(-DHAVE_LIBZ)
131     include_directories(${ZLIB_INCLUDE_DIR})
132     LINK_LIBRARIES(${ZLIB_LIBRARIES})
133 gezelter 1695 ELSE(ZLIB_FOUND)
134 gezelter 1705 MESSAGE(STATUS "No zlib found - will be missing compressed dump files")
135 chuckv 1496 endif(ZLIB_FOUND)
136    
137 gezelter 1695 #FFTW3
138 gezelter 1694 IF(SINGLE_PRECISION)
139     find_package(FFTW3 COMPONENTS single)
140     else()
141     find_package(FFTW3 COMPONENTS double)
142     endif(SINGLE_PRECISION)
143     if (FFTW3_FOUND)
144     include_directories (${CMAKE_SOURCE_DIR} ${CMAKE_BINARY_DIR} ${FFTW3_INCLUDE_DIR})
145 chuckv 1496 SET(HAVE_LIBFFTW 1)
146 gezelter 1668 SET(HAVE_FFTW3_H 1)
147 gezelter 1694 INCLUDE_DIRECTORIES(${FFTW3_INCLUDE_DIR})
148     LINK_LIBRARIES(${FFTW3_LIBRARIES})
149 gezelter 1695 ELSE(FFTW3_FOUND)
150 gezelter 1705 MESSAGE(STATUS "No fftw3 found - will be missing some analysis modules")
151 gezelter 1694 endif (FFTW3_FOUND)
152 chuckv 1496
153 gezelter 1694
154 gezelter 1651 # add a target to generate API documentation with Doxygen
155     find_package(Doxygen)
156     if(DOXYGEN_FOUND)
157     configure_file("${CMAKE_CURRENT_SOURCE_DIR}/doc/Doxyfile.in" "${CMAKE_CURRENT_BINARY_DIR}/doc/Doxyfile" @ONLY)
158     add_custom_target(doc
159     ${DOXYGEN_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/doc/Doxyfile"
160     WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/doc"
161     COMMENT "Generating API documentation with Doxygen" VERBATIM
162     )
163     endif(DOXYGEN_FOUND)
164 chuckv 1496
165 gezelter 1639 FIND_PACKAGE(Perl)
166     IF(PERL_FOUND)
167     SET(PERL ${PERL_EXECUTABLE})
168     ELSE(PERL_FOUND)
169 gezelter 1695 MESSAGE(STATUS "Failed to find perl - some scripts will not be made")
170 gezelter 1639 ENDIF(PERL_FOUND)
171    
172 gezelter 1695 SET(PERL_INSTALLDIRS "site" CACHE STRING "Perl installation
173     locations")
174    
175 gezelter 1639 FIND_PACKAGE(PythonInterp)
176     IF(PYTHON_EXECUTABLE)
177     SET(PYTHON ${PYTHON_EXECUTABLE})
178     ELSE(PYTHON_EXECUTABLE)
179 gezelter 1695 MESSAGE(STATUS "Failed to find python - some scripts will not be made")
180 gezelter 1639 ENDIF(PYTHON_EXECUTABLE)
181    
182 chuckv 1496 configure_file (
183     "${PROJECT_SOURCE_DIR}/src/config.h.cmake"
184 gezelter 1655 "${PROJECT_BINARY_DIR}/config.h"
185     )
186     include_directories("${PROJECT_BINARY_DIR}" "${PROJECT_SOURCE_DIR}/src")
187 chuckv 1496
188 chuckv 1466 #Add executables for build
189 gezelter 1639 set (PROGRAMS
190     openmd
191     openmd_MPI
192     Dump2XYZ
193     simpleBuilder
194     StaticProps
195     DynamicProps
196     randomBuilder
197     nanoparticleBuilder
198     thermalizer
199 gezelter 1879 recenter
200 gezelter 1639 atom2md
201     Hydro)
202 chuckv 1466
203 gezelter 1639 set(SOURCE
204     src/antlr/ANTLRUtil.cpp
205     src/antlr/ASTFactory.cpp
206     src/antlr/ASTNULLType.cpp
207     src/antlr/ASTRefCount.cpp
208     src/antlr/BaseAST.cpp
209     src/antlr/BitSet.cpp
210     src/antlr/CharBuffer.cpp
211     src/antlr/CharScanner.cpp
212     src/antlr/CommonAST.cpp
213     src/antlr/CommonASTWithHiddenTokens.cpp
214     src/antlr/CommonHiddenStreamToken.cpp
215     src/antlr/CommonToken.cpp
216     src/antlr/InputBuffer.cpp
217     src/antlr/LLkParser.cpp
218     src/antlr/MismatchedCharException.cpp
219     src/antlr/MismatchedTokenException.cpp
220     src/antlr/NoViableAltException.cpp
221     src/antlr/NoViableAltForCharException.cpp
222     src/antlr/Parser.cpp
223     src/antlr/RecognitionException.cpp
224     src/antlr/String.cpp
225     src/antlr/Token.cpp
226     src/antlr/TokenBuffer.cpp
227     src/antlr/TokenRefCount.cpp
228     src/antlr/TokenStreamBasicFilter.cpp
229     src/antlr/TokenStreamHiddenTokenFilter.cpp
230     src/antlr/TokenStreamRewriteEngine.cpp
231     src/antlr/TokenStreamSelector.cpp
232     src/antlr/TreeParser.cpp
233     src/brains/BlockSnapshotManager.cpp
234     src/brains/DataStorage.cpp
235 gezelter 1725 src/brains/ForceField.cpp
236 gezelter 1639 src/brains/MoleculeCreator.cpp
237     src/brains/PairList.cpp
238     src/brains/Register.cpp
239     src/brains/SimSnapshotManager.cpp
240     src/brains/Snapshot.cpp
241     src/brains/Stats.cpp
242 gezelter 1748 src/constraints/Shake.cpp
243 gezelter 1639 src/constraints/Rattle.cpp
244     src/hydrodynamics/Ellipsoid.cpp
245     src/hydrodynamics/HydroProp.cpp
246     src/hydrodynamics/Sphere.cpp
247     src/integrators/DLM.cpp
248 gezelter 1766 src/flucq/FluctuatingChargeLangevin.cpp
249 gezelter 1743 src/flucq/FluctuatingChargeParameters.cpp
250 gezelter 1731 src/flucq/FluctuatingChargeNVT.cpp
251 gezelter 1743 src/flucq/FluctuatingChargePropagator.cpp
252 gezelter 1639 src/integrators/Integrator.cpp
253     src/integrators/IntegratorFactory.cpp
254     src/integrators/LangevinDynamics.cpp
255     src/integrators/LDForceManager.cpp
256     src/integrators/NgammaT.cpp
257     src/integrators/NPAT.cpp
258     src/integrators/NPrT.cpp
259     src/integrators/NPT.cpp
260     src/integrators/NPTf.cpp
261     src/integrators/NPTi.cpp
262     src/integrators/NPTsz.cpp
263     src/integrators/NPTxyz.cpp
264     src/integrators/NVE.cpp
265     src/integrators/NVT.cpp
266     src/integrators/VelocityVerletIntegrator.cpp
267     src/io/AtomTypesSectionParser.cpp
268     src/io/BaseAtomTypesSectionParser.cpp
269     src/io/BendTypesSectionParser.cpp
270     src/io/BondTypesSectionParser.cpp
271     src/io/ChargeAtomTypesSectionParser.cpp
272     src/io/DirectionalAtomTypesSectionParser.cpp
273     src/io/EAMAtomTypesSectionParser.cpp
274 gezelter 1710 src/io/FluctuatingChargeAtomTypesSectionParser.cpp
275 gezelter 1639 src/io/ForceFieldOptions.cpp
276     src/io/GayBerneAtomTypesSectionParser.cpp
277     src/io/Globals.cpp
278     src/io/InversionTypesSectionParser.cpp
279     src/io/LennardJonesAtomTypesSectionParser.cpp
280     src/io/MultipoleAtomTypesSectionParser.cpp
281     src/io/NonBondedInteractionsSectionParser.cpp
282     src/io/OptionSectionParser.cpp
283     src/io/ParamConstraint.cpp
284 gezelter 1710 src/io/PolarizableAtomTypesSectionParser.cpp
285 gezelter 1639 src/io/SCAtomTypesSectionParser.cpp
286     src/io/SectionParser.cpp
287     src/io/SectionParserManager.cpp
288     src/io/ShapeAtomTypesSectionParser.cpp
289     src/io/StickyAtomTypesSectionParser.cpp
290     src/io/StickyPowerAtomTypesSectionParser.cpp
291     src/io/TorsionTypesSectionParser.cpp
292     src/io/ZConsReader.cpp
293     src/lattice/CubicLattice.cpp
294     src/lattice/FCCLattice.cpp
295     src/lattice/Lattice.cpp
296     src/lattice/LatticeFactory.cpp
297     src/lattice/shapedLattice.cpp
298     src/math/ChebyshevT.cpp
299     src/math/ChebyshevU.cpp
300     src/math/CubicSpline.cpp
301     src/math/LegendrePolynomial.cpp
302     src/math/RealSphericalHarmonic.cpp
303     src/math/RMSD.cpp
304     src/math/SeqRandNumGen.cpp
305     src/math/SphericalHarmonic.cpp
306     src/math/Wigner3jm.cpp
307     src/mdParser/FilenameObserver.cpp
308     src/mdParser/MDLexer.cpp
309     src/mdParser/MDParser.cpp
310     src/mdParser/MDTreeParser.cpp
311 gezelter 1743 src/optimization/OptimizationFactory.cpp
312     src/optimization/Armijo.cpp
313     src/optimization/BFGS.cpp
314     src/optimization/ConjugateGradient.cpp
315     src/optimization/Constraint.cpp
316     src/optimization/EndCriteria.cpp
317     src/optimization/LineSearch.cpp
318     src/optimization/LineSearchBasedMethod.cpp
319     src/optimization/SteepestDescent.cpp
320     src/optimization/PotentialEnergyObjectiveFunction.cpp
321 gezelter 1746 src/optimization/MinimizerParameters.cpp
322 gezelter 1639 src/nonbonded/EAM.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 1879 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 gezelter 1926 src/nonbonded/Electrostatic.cpp
422 gezelter 1639 src/parallel/ForceDecomposition.cpp
423     src/parallel/ForceMatrixDecomposition.cpp
424     src/restraints/RestraintForceManager.cpp
425     src/restraints/ThermoIntegrationForceManager.cpp
426 gezelter 1802 src/selection/DistanceFinder.cpp
427 gezelter 1639 src/utils/ProgressBar.cpp
428 gezelter 1668 src/utils/simError.cpp
429 gezelter 1802 src/utils/OpenMDBitSet.cpp
430 gezelter 1743 src/optimization/Problem.cpp
431 gezelter 1639 )
432    
433 gezelter 1767 IF(ZLIB_FOUND)
434     set(ZLIB_SOURCE
435     src/io/gzstream.cpp
436     )
437     ENDIF(ZLIB_FOUND)
438    
439 gezelter 1639 IF(QHULL_FOUND)
440     set(QHULL_SOURCE
441     src/integrators/LangevinHullDynamics.cpp
442     src/math/Triangle.cpp
443     )
444     set(QHULL_PARALLEL_SOURCE
445     src/integrators/LangevinHullForceManager.cpp
446     src/math/ConvexHull.cpp
447     src/math/AlphaHull.cpp
448     )
449     ENDIF(QHULL_FOUND)
450    
451 gezelter 1767 IF(WIN32)
452     set(GETOPT_SOURCE
453 gezelter 1795 src/utils/wingetopt.cpp
454 gezelter 1767 )
455     ENDIF(WIN32)
456    
457     add_library(openmd_core STATIC ${SOURCE} ${QHULL_SOURCE} ${ZLIB_SOURCE} )
458 gezelter 1639 add_library(openmd_single STATIC ${PARALLEL_SOURCE} ${QHULL_PARALLEL_SOURCE} )
459    
460     IF(MPI_FOUND)
461     add_library(openmd_parallel STATIC ${PARALLEL_SOURCE} ${QHULL_PARALLEL_SOURCE} )
462     set_target_properties(openmd_parallel PROPERTIES
463     COMPILE_DEFINITIONS IS_MPI
464     )
465     ENDIF(MPI_FOUND)
466    
467     add_executable(openmd src/applications/openmd/openmd.cpp)
468     target_link_libraries(openmd openmd_single openmd_core openmd_single openmd_core)
469    
470     if (MPI_FOUND)
471     add_executable(openmd_MPI src/applications/openmd/openmd.cpp)
472     set_target_properties(openmd_MPI PROPERTIES
473     COMPILE_DEFINITIONS IS_MPI
474     )
475     target_link_libraries(openmd_MPI openmd_parallel openmd_core openmd_parallel openmd_core)
476 gezelter 1647 INSTALL(TARGETS
477     openmd_parallel openmd_MPI
478     RUNTIME DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
479     LIBRARY DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
480     ARCHIVE DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
481     )
482 gezelter 1639 ENDIF (MPI_FOUND)
483    
484     set (DUMP2XYZSOURCE
485     src/applications/dump2Xyz/Dump2XYZ.cpp
486 gezelter 1655 src/applications/dump2Xyz/Dump2XYZCmd.cpp
487 gezelter 1639 )
488    
489     set (DYNAMICPROPSSOURCE
490     src/applications/dynamicProps/ActionCorrFunc.cpp
491     src/applications/dynamicProps/CrossTimeCorrFunc.cpp
492     src/applications/dynamicProps/DipoleCorrFunc.cpp
493     src/applications/dynamicProps/DirectionalRCorrFunc.cpp
494     src/applications/dynamicProps/DynamicProps.cpp
495     src/applications/dynamicProps/EnergyCorrFunc.cpp
496     src/applications/dynamicProps/FrameTimeCorrFunc.cpp
497     src/applications/dynamicProps/LegendreCorrFunc.cpp
498 gezelter 1915 src/applications/dynamicProps/LegendreCorrFuncZ.cpp
499 gezelter 1934 src/applications/dynamicProps/cOHz.cpp
500 gezelter 1639 src/applications/dynamicProps/MomentumCorrFunc.cpp
501     src/applications/dynamicProps/ParticleTimeCorrFunc.cpp
502     src/applications/dynamicProps/RadialRCorrFunc.cpp
503     src/applications/dynamicProps/RCorrFunc.cpp
504 gezelter 1811 src/applications/dynamicProps/SelectionCorrFunc.cpp
505 gezelter 1639 src/applications/dynamicProps/StressCorrFunc.cpp
506     src/applications/dynamicProps/SystemDipoleCorrFunc.cpp
507     src/applications/dynamicProps/ThetaCorrFunc.cpp
508     src/applications/dynamicProps/TimeCorrFunc.cpp
509     src/applications/dynamicProps/VCorrFunc.cpp
510 gezelter 1655 src/applications/dynamicProps/DynamicPropsCmd.cpp
511 gezelter 1639 )
512    
513     set (HYDROSOURCE
514     src/applications/hydrodynamics/AnalyticalModel.cpp
515     src/applications/hydrodynamics/ApproximationModel.cpp
516     src/applications/hydrodynamics/BeadModel.cpp
517     src/applications/hydrodynamics/CompositeShape.cpp
518     src/applications/hydrodynamics/Hydro.cpp
519     src/applications/hydrodynamics/HydrodynamicsModel.cpp
520     src/applications/hydrodynamics/HydrodynamicsModelFactory.cpp
521     src/applications/hydrodynamics/RoughShell.cpp
522     src/applications/hydrodynamics/ShapeBuilder.cpp
523 gezelter 1655 src/applications/hydrodynamics/HydroCmd.cpp
524 gezelter 1639 )
525    
526     set (STATICPROPSSOURCE
527     src/applications/staticProps/AngleR.cpp
528     src/applications/staticProps/BondAngleDistribution.cpp
529     src/applications/staticProps/BondOrderParameter.cpp
530     src/applications/staticProps/BOPofR.cpp
531     src/applications/staticProps/DensityPlot.cpp
532     src/applications/staticProps/GofAngle2.cpp
533     src/applications/staticProps/GofR.cpp
534     src/applications/staticProps/GofRAngle.cpp
535     src/applications/staticProps/GofRZ.cpp
536     src/applications/staticProps/GofXyz.cpp
537     src/applications/staticProps/GofZ.cpp
538     src/applications/staticProps/Hxy.cpp
539     src/applications/staticProps/NanoLength.cpp
540     src/applications/staticProps/NanoVolume.cpp
541     src/applications/staticProps/ObjectCount.cpp
542     src/applications/staticProps/P2OrderParameter.cpp
543     src/applications/staticProps/pAngle.cpp
544     src/applications/staticProps/RadialDistrFunc.cpp
545     src/applications/staticProps/RhoR.cpp
546     src/applications/staticProps/RhoZ.cpp
547     src/applications/staticProps/RippleOP.cpp
548 gezelter 1879 src/applications/staticProps/RNEMDStats.cpp
549 gezelter 1639 src/applications/staticProps/SCDOrderParameter.cpp
550 gezelter 1879 src/applications/staticProps/SpatialStatistics.cpp
551 gezelter 1639 src/applications/staticProps/StaticProps.cpp
552     src/applications/staticProps/TetrahedralityParam.cpp
553 gezelter 1763 src/applications/staticProps/TetrahedralityParamZ.cpp
554 gezelter 1639 src/applications/staticProps/TwoDGofR.cpp
555 gezelter 1655 src/applications/staticProps/StaticPropsCmd.cpp
556 gezelter 1639 )
557    
558     set (NANOPARTICLEBUILDERSOURCE
559     src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp
560     src/applications/nanoparticleBuilder/shapedLatticeSpherical.cpp
561 gezelter 1655 src/applications/nanoparticleBuilder/nanoparticleBuilderCmd.cpp
562 gezelter 1639 )
563    
564 kstocke1 1701 set (NANORODBUILDERSOURCE
565     src/applications/nanoparticleBuilder/nanorodBuilder.cpp
566     src/applications/nanoparticleBuilder/shapedLatticeRod.cpp
567 gezelter 1879 src/applications/nanoparticleBuilder/shapedLatticeEllipsoid.cpp
568 kstocke1 1701 src/applications/nanoparticleBuilder/nanorodBuilderCmd.cpp
569     )
570    
571     set (NANOROD_PENTBUILDERSOURCE
572     src/applications/nanoparticleBuilder/nanorod_pentBuilder.cpp
573     src/applications/nanoparticleBuilder/nanorod_pentBuilderCmd.cpp
574     src/applications/nanoparticleBuilder/shapedLatticePentRod.cpp
575     )
576    
577 gezelter 1879 set (ICOSAHEDRALBUILDERSOURCE
578     src/applications/nanoparticleBuilder/icosahedralBuilder.cpp
579     src/applications/nanoparticleBuilder/icosahedralBuilderCmd.cpp
580     )
581    
582 gezelter 1639 set (RANDOMBUILDERSOURCE
583     src/applications/randomBuilder/randomBuilder.cpp
584 gezelter 1655 src/applications/randomBuilder/randomBuilderCmd.cpp
585 gezelter 1639 )
586    
587     set(SIMPLEBUILDERSOURCE
588     src/applications/simpleBuilder/simpleBuilder.cpp
589 gezelter 1655 src/applications/simpleBuilder/simpleBuilderCmd.cpp
590 gezelter 1639 )
591    
592     set(THERMALIZERSOURCE
593     src/applications/thermalizer/thermalizer.cpp
594 gezelter 1655 src/applications/thermalizer/thermalizerCmd.cpp
595 gezelter 1639 )
596    
597 gezelter 1879 set(RECENTERSOURCE
598     src/applications/recenter/recenter.cpp
599     src/applications/recenter/recenterCmd.cpp
600     )
601    
602 gezelter 1767 add_executable(Dump2XYZ ${DUMP2XYZSOURCE} ${GETOPT_SOURCE})
603 gezelter 1639 target_link_libraries(Dump2XYZ openmd_single openmd_core openmd_single openmd_core)
604 gezelter 1767 add_executable(DynamicProps ${DYNAMICPROPSSOURCE} ${GETOPT_SOURCE})
605 gezelter 1639 target_link_libraries(DynamicProps openmd_single openmd_core openmd_single openmd_core)
606 gezelter 1767 add_executable(Hydro ${HYDROSOURCE} ${GETOPT_SOURCE})
607 gezelter 1639 target_link_libraries(Hydro openmd_single openmd_core openmd_single openmd_core)
608 gezelter 1767 add_executable(StaticProps ${STATICPROPSSOURCE} ${GETOPT_SOURCE})
609 gezelter 1639 target_link_libraries(StaticProps openmd_single openmd_core openmd_single openmd_core)
610 gezelter 1767 add_executable(nanoparticleBuilder ${NANOPARTICLEBUILDERSOURCE} ${GETOPT_SOURCE})
611 gezelter 1807 target_link_libraries(nanoparticleBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
612 gezelter 1767 add_executable(nanorodBuilder ${NANORODBUILDERSOURCE} ${GETOPT_SOURCE})
613 gezelter 1807 target_link_libraries(nanorodBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
614 gezelter 1767 add_executable(nanorod_pentBuilder ${NANOROD_PENTBUILDERSOURCE} ${GETOPT_SOURCE})
615 gezelter 1807 target_link_libraries(nanorod_pentBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
616 gezelter 1879 add_executable(icosahedralBuilder ${ICOSAHEDRALBUILDERSOURCE} ${GETOPT_SOURCE})
617     target_link_libraries(icosahedralBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
618 gezelter 1767 add_executable(randomBuilder ${RANDOMBUILDERSOURCE} ${GETOPT_SOURCE})
619 gezelter 1807 target_link_libraries(randomBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
620 gezelter 1767 add_executable(simpleBuilder ${SIMPLEBUILDERSOURCE} ${GETOPT_SOURCE})
621 gezelter 1807 target_link_libraries(simpleBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
622 gezelter 1767 add_executable(thermalizer ${THERMALIZERSOURCE} ${GETOPT_SOURCE})
623 gezelter 1807 target_link_libraries(thermalizer openmd_single openmd_core openmd_single openmd_core openmd_single)
624 gezelter 1879 add_executable(recenter ${RECENTERSOURCE} ${GETOPT_SOURCE})
625     target_link_libraries(recenter openmd_single openmd_core openmd_single openmd_core openmd_single)
626 gezelter 1639
627     if (OPENBABEL2_FOUND)
628     set (ATOM2MDSOURCE
629     src/applications/atom2md/atom2md.cpp
630     src/applications/atom2md/openmdformat.cpp
631     )
632 gezelter 1767 add_executable(atom2md ${ATOM2MDSOURCE} ${GETOPT_SOURCE})
633 gezelter 1699 target_link_libraries(atom2md openmd_single openmd_core openmd_single openmd_core ${OPENBABEL2_LIBRARIES})
634 gezelter 1647 INSTALL(TARGETS atom2md RUNTIME DESTINATION bin
635     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
636 gezelter 1639 ENDIF (OPENBABEL2_FOUND)
637    
638    
639     set(PY_FILES
640     src/applications/hydrodynamics/diffExplainer
641     src/applications/utilities/affineScale
642     src/applications/utilities/dumpConverter
643     src/applications/utilities/md-solvator
644     src/applications/utilities/md2md
645     src/applications/utilities/mdSplit
646     src/applications/utilities/principalAxisCalculator
647 gezelter 1795 src/applications/utilities/stat2thcond
648 gezelter 1639 src/applications/utilities/stat2visco
649     src/applications/utilities/waterRotator
650 gezelter 1668 src/applications/utilities/waterReplacer
651 gezelter 1639 )
652    
653     IF(PYTHON_EXECUTABLE)
654 gezelter 1795 IF(WIN32)
655     SET(PYEXT ".py")
656     ELSE(WIN32)
657     SET(PYEXT "")
658     ENDIF(WIN32)
659    
660     foreach(PY_FILE ${PY_FILES})
661     GET_FILENAME_COMPONENT(filename "${PY_FILE}" NAME)
662     CONFIGURE_FILE(${PY_FILE}
663     "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PYEXT}" @ONLY)
664     INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PYEXT}"
665     DESTINATION bin
666     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
667     endforeach(PY_FILE)
668 gezelter 1639 ENDIF(PYTHON_EXECUTABLE)
669    
670     set(PERL_FILES
671     src/applications/utilities/solvator
672     src/applications/utilities/waterBoxer
673     )
674    
675     IF(PERL_FOUND)
676 gezelter 1795 IF(WIN32)
677     SET(PLEXT ".PL")
678     ELSE(WIN32)
679     SET(PLEXT "")
680     ENDIF(WIN32)
681 gezelter 1647
682 gezelter 1795 foreach(PERL_FILE ${PERL_FILES})
683     GET_FILENAME_COMPONENT(filename "${PERL_FILE}" NAME)
684     configure_file(${PERL_FILE} "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PLEXT}" @ONLY)
685     INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PLEXT}"
686     DESTINATION bin
687     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
688    
689     endforeach(PERL_FILE)
690 gezelter 1639 ENDIF(PERL_FOUND)
691 gezelter 1647
692 gezelter 1806
693 gezelter 1652 INSTALL(FILES AUTHORS LICENSE README INSTALL DESTINATION .
694 gezelter 1647 PERMISSIONS OWNER_READ GROUP_READ WORLD_READ)
695     INSTALL(TARGETS
696     openmd_core
697     openmd_single
698     openmd
699     Dump2XYZ
700     simpleBuilder
701     StaticProps
702     DynamicProps
703     randomBuilder
704     nanoparticleBuilder
705 gezelter 1806 nanorodBuilder
706     nanorod_pentBuilder
707 gezelter 1647 thermalizer
708 gezelter 1879 recenter
709 gezelter 1647 Hydro
710     RUNTIME DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
711     LIBRARY DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
712     ARCHIVE DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
713     )
714    
715     install(DIRECTORY forceFields/
716     DESTINATION forceFields
717 gezelter 1650 DIRECTORY_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
718     PATTERN ".svn" EXCLUDE
719 gezelter 1647 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
720     install(DIRECTORY samples/
721     DESTINATION samples
722 gezelter 1650 DIRECTORY_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
723     PATTERN ".svn" EXCLUDE
724 gezelter 1651 PATTERN "*.dump" EXCLUDE
725     PATTERN "*.stat" EXCLUDE
726 gezelter 1795 PATTERN "*.eor" EXCLUDE
727     PATTERN "*.rnemd" EXCLUDE
728 gezelter 1806 PATTERN "*.fz" EXCLUDE
729 gezelter 1647 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
730 gezelter 1806
731     configure_file( samples/builders/runMe.in
732     "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/runMe" @ONLY)
733     INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/runMe"
734     DESTINATION samples/builders
735     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
736    
737    
738 gezelter 1651 INSTALL(FILES "${CMAKE_CURRENT_SOURCE_DIR}/doc/OpenMDmanual.pdf"
739     DESTINATION doc
740     PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
741 gezelter 1694
742     message( STATUS)
743     message( STATUS "========== OpenMD Build Information ==========")
744     message( STATUS "Current revision ........... = ${SVN_REV}")
745     message( STATUS "CMAKE_SYSTEM ............... = ${CMAKE_SYSTEM}")
746     message( STATUS "==============================================")
747     message( STATUS "CMAKE_BUILD_TYPE ........... = ${CMAKE_BUILD_TYPE}")
748     message( STATUS "CMAKE_INSTALL_PREFIX ....... = ${CMAKE_INSTALL_PREFIX}")
749 gezelter 1695 message( STATUS "Build as SINGLE_PRECISION .. = ${SINGLE_PRECISION}")
750 gezelter 1694 message( STATUS "CMAKE_CXX_COMPILER ......... = ${CMAKE_CXX_COMPILER}")
751     message( STATUS "MPI_CXX_COMPILER ........... = ${MPI_CXX_COMPILER}")
752     message( STATUS "MPI_CXX_INCLUDE_PATH ....... = ${MPI_CXX_INCLUDE_PATH}")
753     message( STATUS "MPI_CXX_LIBRARIES .......... = ${MPI_CXX_LIBRARIES}")
754 gezelter 1699 message( STATUS "OPENBABEL2_ROOT ............ = ${OPENBABEL2_ROOT}")
755 gezelter 1694 message( STATUS "OPENBABEL2_INCLUDE_DIR ..... = ${OPENBABEL2_INCLUDE_DIR}")
756     message( STATUS "OPENBABEL2_LIBRARIES ....... = ${OPENBABEL2_LIBRARIES}")
757 gezelter 1695 message( STATUS "QHULL_ROOT ................. = ${QHULL_ROOT}")
758 gezelter 1694 message( STATUS "QHULL_INCLUDE_DIR .......... = ${QHULL_INCLUDE_DIR}")
759     message( STATUS "QHULL_LIBRARIES ............ = ${QHULL_LIBRARIES}")
760 gezelter 1695 message( STATUS "ZLIB_ROOT .................. = ${ZLIB_ROOT}")
761 gezelter 1694 message( STATUS "ZLIB_INCLUDE_DIR ........... = ${ZLIB_INCLUDE_DIR}")
762     message( STATUS "ZLIB_LIBRARIES ............. = ${ZLIB_LIBRARIES}")
763 gezelter 1699 message( STATUS "FFTW3_ROOT ................. = ${FFTW3_ROOT}")
764 gezelter 1694 message( STATUS "FFTW3_INCLUDE_DIR .......... = ${FFTW3_INCLUDE_DIR}")
765     message( STATUS "FFTW3_LIBRARIES ............ = ${FFTW3_LIBRARIES}")
766 gezelter 1695 message( STATUS "PERL_EXECUTABLE ............ = ${PERL_EXECUTABLE}")
767     message( STATUS "PYTHON_EXECUTABLE .......... = ${PYTHON_EXECUTABLE}")
768 gezelter 1694 message( STATUS "DOXYGEN_EXECUTABLE ......... = ${DOXYGEN_EXECUTABLE}")
769 gezelter 1695 message( STATUS )
770 gezelter 1696 message( STATUS "To override these options, add -D{OPTION_NAME}=... to the cmake command" )
771     message( STATUS "Particularly useful defines are for:")
772     message( STATUS )
773 gezelter 1699 message( STATUS " -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} (where OpenMD will be installed)")
774     message( STATUS " -DOPENBABEL2_ROOT=/path/to/openbabel")
775     message( STATUS " -DQHULL_ROOT=/path/to/qhull")
776     message( STATUS " -DFFTW3_ROOT=/path/to/fftw3")
777 gezelter 1696 message( STATUS )
778 gezelter 1790 IF(WIN32)
779     message( STATUS "To build and install OpenMD, enter: ")
780     message( STATUS " msbuild /m ALL_BUILD.vcxproj /p:Configuration=${CMAKE_BUILD_TYPE}")
781     message( STATUS "followed by:")
782     message( STATUS " msbuild /m INSTALL.vcxproj /p:Configuration=${CMAKE_BUILD_TYPE}")
783     ELSE(WIN32)
784     message( STATUS "To build and install OpenMD, enter \"make\" and \"make install\"")
785     ENDIF(WIN32)
786 gezelter 1696 message( STATUS )
787 gezelter 1795
788     # build a CPack driven installer package
789     IF(NOT DEFINED CMAKE_INSTALL_SYSTEM_RUNTIME_LIBS_NO_WARNINGS)
790     SET(CMAKE_INSTALL_SYSTEM_RUNTIME_LIBS_NO_WARNINGS ON)
791     ENDIF()
792     include (InstallRequiredSystemLibraries)
793     set (CPACK_RESOURCE_FILE_LICENSE
794     "${CMAKE_CURRENT_SOURCE_DIR}/LICENSE")
795     set (CPACK_PACKAGE_VERSION_MAJOR "${VERSION_MAJOR}")
796     set (CPACK_PACKAGE_VERSION_MINOR "${VERSION_MINOR}")
797     include (CPack)