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root/OpenMD/branches/development/CMakeLists.txt
Revision: 1857
Committed: Wed Apr 3 18:27:48 2013 UTC (12 years, 1 month ago) by kstocke1
Content type: text/plain
File size: 27297 byte(s)
Log Message: 
Added utility to recenter a simulation on the center of mass

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 1707 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 kstocke1 1857 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/Electrostatic.cpp
324     src/nonbonded/GB.cpp
325     src/nonbonded/InteractionManager.cpp
326     src/nonbonded/LJ.cpp
327     src/nonbonded/MAW.cpp
328     src/nonbonded/Morse.cpp
329     src/nonbonded/RepulsivePower.cpp
330     src/nonbonded/SC.cpp
331     src/nonbonded/Sticky.cpp
332     src/nonbonded/SwitchingFunction.cpp
333     src/primitives/Atom.cpp
334     src/primitives/Bend.cpp
335     src/primitives/DirectionalAtom.cpp
336     src/primitives/GhostBend.cpp
337     src/primitives/GhostTorsion.cpp
338     src/primitives/Inversion.cpp
339     src/primitives/Molecule.cpp
340     src/primitives/RigidBody.cpp
341     src/primitives/StuntDouble.cpp
342     src/primitives/Torsion.cpp
343     src/primitives/UreyBradleyBend.cpp
344 jmarr 1780 src/perturbations/ElectricField.cpp
345 gezelter 1639 src/restraints/MolecularRestraint.cpp
346     src/restraints/ObjectRestraint.cpp
347     src/selection/HullFinder.cpp
348     src/selection/IndexFinder.cpp
349     src/selection/NameFinder.cpp
350     src/selection/SelectionCompiler.cpp
351     src/selection/SelectionEvaluator.cpp
352     src/selection/SelectionManager.cpp
353     src/selection/SelectionToken.cpp
354     src/selection/TokenMap.cpp
355     src/types/AtomStamp.cpp
356     src/types/AtomType.cpp
357     src/types/BendStamp.cpp
358     src/types/BondStamp.cpp
359     src/types/CharmmTorsionType.cpp
360     src/types/Component.cpp
361     src/types/CutoffGroupStamp.cpp
362 gezelter 1710 src/types/DirectionalAdapter.cpp
363     src/types/EAMAdapter.cpp
364     src/types/FixedChargeAdapter.cpp
365     src/types/FluctuatingChargeAdapter.cpp
366 gezelter 1639 src/types/FragmentStamp.cpp
367 gezelter 1710 src/types/GayBerneAdapter.cpp
368 gezelter 1639 src/types/ImproperCosineInversionType.cpp
369     src/types/InversionStamp.cpp
370 gezelter 1710 src/types/LennardJonesAdapter.cpp
371 gezelter 1639 src/types/MoleculeStamp.cpp
372 gezelter 1710 src/types/MultipoleAdapter.cpp
373 gezelter 1639 src/types/NonBondedInteractionType.cpp
374 gezelter 1710 src/types/PolarizableAdapter.cpp
375 gezelter 1639 src/types/RestraintStamp.cpp
376     src/types/RigidBodyStamp.cpp
377     src/types/ShapeAtomType.cpp
378 gezelter 1710 src/types/StickyAdapter.cpp
379     src/types/SuttonChenAdapter.cpp
380 gezelter 1639 src/types/TorsionStamp.cpp
381     src/types/ZconsStamp.cpp
382     src/utils/ElementsTable.cpp
383     src/utils/MoLocator.cpp
384     src/utils/PropertyMap.cpp
385     src/utils/StringTokenizer.cpp
386     src/utils/StringUtils.cpp
387     src/utils/Trim.cpp
388     src/utils/Utility.cpp
389     src/utils/wildcards.cpp
390     src/visitors/AtomNameVisitor.cpp
391     src/visitors/AtomVisitor.cpp
392     src/visitors/CompositeVisitor.cpp
393     src/visitors/LipidTransVisitor.cpp
394     src/visitors/OtherVisitor.cpp
395     src/visitors/ReplacementVisitor.cpp
396     src/visitors/RigidBodyVisitor.cpp
397     src/visitors/ZconsVisitor.cpp
398 gezelter 1731 src/rnemd/RNEMDParameters.cpp
399 gezelter 1639 )
400 chuckv 1466
401 gezelter 1639 set( PARALLEL_SOURCE
402     src/brains/ForceManager.cpp
403     src/brains/SimCreator.cpp
404     src/brains/SimInfo.cpp
405     src/brains/Thermo.cpp
406     src/constraints/ZconstraintForceManager.cpp
407 gezelter 1743 src/flucq/FluctuatingChargeConstraints.cpp
408     src/flucq/FluctuatingChargeObjectiveFunction.cpp
409 gezelter 1730 src/integrators/LangevinHullForceManager.cpp
410 gezelter 1731 src/rnemd/RNEMD.cpp
411 gezelter 1639 src/integrators/Velocitizer.cpp
412     src/io/DumpReader.cpp
413     src/io/DumpWriter.cpp
414     src/io/RestReader.cpp
415     src/io/RestWriter.cpp
416     src/io/StatWriter.cpp
417     src/io/ZConsWriter.cpp
418     src/io/ifstrstream.cpp
419     src/math/ParallelRandNumGen.cpp
420     src/parallel/ForceDecomposition.cpp
421     src/parallel/ForceMatrixDecomposition.cpp
422     src/restraints/RestraintForceManager.cpp
423     src/restraints/ThermoIntegrationForceManager.cpp
424 gezelter 1803 src/selection/DistanceFinder.cpp
425 gezelter 1639 src/utils/ProgressBar.cpp
426 gezelter 1668 src/utils/simError.cpp
427 gezelter 1803 src/utils/OpenMDBitSet.cpp
428 gezelter 1743 src/optimization/Problem.cpp
429 gezelter 1639 )
430    
431 gezelter 1767 IF(ZLIB_FOUND)
432     set(ZLIB_SOURCE
433     src/io/gzstream.cpp
434     )
435     ENDIF(ZLIB_FOUND)
436    
437 gezelter 1639 IF(QHULL_FOUND)
438     set(QHULL_SOURCE
439     src/integrators/LangevinHullDynamics.cpp
440     src/math/Triangle.cpp
441     )
442     set(QHULL_PARALLEL_SOURCE
443     src/integrators/LangevinHullForceManager.cpp
444     src/math/ConvexHull.cpp
445     src/math/AlphaHull.cpp
446     )
447     ENDIF(QHULL_FOUND)
448    
449 gezelter 1767 IF(WIN32)
450     set(GETOPT_SOURCE
451 gezelter 1798 src/utils/wingetopt.cpp
452 gezelter 1767 )
453     ENDIF(WIN32)
454    
455     add_library(openmd_core STATIC ${SOURCE} ${QHULL_SOURCE} ${ZLIB_SOURCE} )
456 gezelter 1639 add_library(openmd_single STATIC ${PARALLEL_SOURCE} ${QHULL_PARALLEL_SOURCE} )
457    
458     IF(MPI_FOUND)
459     add_library(openmd_parallel STATIC ${PARALLEL_SOURCE} ${QHULL_PARALLEL_SOURCE} )
460     set_target_properties(openmd_parallel PROPERTIES
461     COMPILE_DEFINITIONS IS_MPI
462     )
463     ENDIF(MPI_FOUND)
464    
465     add_executable(openmd src/applications/openmd/openmd.cpp)
466     target_link_libraries(openmd openmd_single openmd_core openmd_single openmd_core)
467    
468     if (MPI_FOUND)
469     add_executable(openmd_MPI src/applications/openmd/openmd.cpp)
470     set_target_properties(openmd_MPI PROPERTIES
471     COMPILE_DEFINITIONS IS_MPI
472     )
473     target_link_libraries(openmd_MPI openmd_parallel openmd_core openmd_parallel openmd_core)
474 gezelter 1647 INSTALL(TARGETS
475     openmd_parallel openmd_MPI
476     RUNTIME DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
477     LIBRARY DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
478     ARCHIVE DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
479     )
480 gezelter 1639 ENDIF (MPI_FOUND)
481    
482     set (DUMP2XYZSOURCE
483     src/applications/dump2Xyz/Dump2XYZ.cpp
484 gezelter 1655 src/applications/dump2Xyz/Dump2XYZCmd.cpp
485 gezelter 1639 )
486    
487     set (DYNAMICPROPSSOURCE
488     src/applications/dynamicProps/ActionCorrFunc.cpp
489     src/applications/dynamicProps/CrossTimeCorrFunc.cpp
490     src/applications/dynamicProps/DipoleCorrFunc.cpp
491     src/applications/dynamicProps/DirectionalRCorrFunc.cpp
492     src/applications/dynamicProps/DynamicProps.cpp
493     src/applications/dynamicProps/EnergyCorrFunc.cpp
494     src/applications/dynamicProps/FrameTimeCorrFunc.cpp
495     src/applications/dynamicProps/LegendreCorrFunc.cpp
496     src/applications/dynamicProps/MomentumCorrFunc.cpp
497     src/applications/dynamicProps/ParticleTimeCorrFunc.cpp
498     src/applications/dynamicProps/RadialRCorrFunc.cpp
499     src/applications/dynamicProps/RCorrFunc.cpp
500 gezelter 1812 src/applications/dynamicProps/SelectionCorrFunc.cpp
501 gezelter 1639 src/applications/dynamicProps/StressCorrFunc.cpp
502     src/applications/dynamicProps/SystemDipoleCorrFunc.cpp
503     src/applications/dynamicProps/ThetaCorrFunc.cpp
504     src/applications/dynamicProps/TimeCorrFunc.cpp
505     src/applications/dynamicProps/VCorrFunc.cpp
506 gezelter 1655 src/applications/dynamicProps/DynamicPropsCmd.cpp
507 gezelter 1639 )
508    
509     set (HYDROSOURCE
510     src/applications/hydrodynamics/AnalyticalModel.cpp
511     src/applications/hydrodynamics/ApproximationModel.cpp
512     src/applications/hydrodynamics/BeadModel.cpp
513     src/applications/hydrodynamics/CompositeShape.cpp
514     src/applications/hydrodynamics/Hydro.cpp
515     src/applications/hydrodynamics/HydrodynamicsModel.cpp
516     src/applications/hydrodynamics/HydrodynamicsModelFactory.cpp
517     src/applications/hydrodynamics/RoughShell.cpp
518     src/applications/hydrodynamics/ShapeBuilder.cpp
519 gezelter 1655 src/applications/hydrodynamics/HydroCmd.cpp
520 gezelter 1639 )
521    
522     set (STATICPROPSSOURCE
523     src/applications/staticProps/AngleR.cpp
524     src/applications/staticProps/BondAngleDistribution.cpp
525     src/applications/staticProps/BondOrderParameter.cpp
526     src/applications/staticProps/BOPofR.cpp
527     src/applications/staticProps/DensityPlot.cpp
528     src/applications/staticProps/GofAngle2.cpp
529     src/applications/staticProps/GofR.cpp
530     src/applications/staticProps/GofRAngle.cpp
531     src/applications/staticProps/GofRZ.cpp
532     src/applications/staticProps/GofXyz.cpp
533     src/applications/staticProps/GofZ.cpp
534     src/applications/staticProps/Hxy.cpp
535     src/applications/staticProps/NanoLength.cpp
536     src/applications/staticProps/NanoVolume.cpp
537     src/applications/staticProps/ObjectCount.cpp
538     src/applications/staticProps/P2OrderParameter.cpp
539     src/applications/staticProps/pAngle.cpp
540     src/applications/staticProps/RadialDistrFunc.cpp
541     src/applications/staticProps/RhoR.cpp
542     src/applications/staticProps/RhoZ.cpp
543     src/applications/staticProps/RippleOP.cpp
544     src/applications/staticProps/SCDOrderParameter.cpp
545     src/applications/staticProps/StaticProps.cpp
546     src/applications/staticProps/TetrahedralityParam.cpp
547 gezelter 1763 src/applications/staticProps/TetrahedralityParamZ.cpp
548 gezelter 1639 src/applications/staticProps/TwoDGofR.cpp
549 gezelter 1655 src/applications/staticProps/StaticPropsCmd.cpp
550 gezelter 1639 )
551    
552     set (NANOPARTICLEBUILDERSOURCE
553     src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp
554     src/applications/nanoparticleBuilder/shapedLatticeSpherical.cpp
555 gezelter 1655 src/applications/nanoparticleBuilder/nanoparticleBuilderCmd.cpp
556 gezelter 1639 )
557    
558 kstocke1 1701 set (NANORODBUILDERSOURCE
559     src/applications/nanoparticleBuilder/nanorodBuilder.cpp
560     src/applications/nanoparticleBuilder/shapedLatticeRod.cpp
561     src/applications/nanoparticleBuilder/nanorodBuilderCmd.cpp
562     )
563    
564     set (NANOROD_PENTBUILDERSOURCE
565     src/applications/nanoparticleBuilder/nanorod_pentBuilder.cpp
566     src/applications/nanoparticleBuilder/nanorod_pentBuilderCmd.cpp
567     src/applications/nanoparticleBuilder/shapedLatticePentRod.cpp
568     )
569    
570 gezelter 1639 set (RANDOMBUILDERSOURCE
571     src/applications/randomBuilder/randomBuilder.cpp
572 gezelter 1655 src/applications/randomBuilder/randomBuilderCmd.cpp
573 gezelter 1639 )
574    
575     set(SIMPLEBUILDERSOURCE
576     src/applications/simpleBuilder/simpleBuilder.cpp
577 gezelter 1655 src/applications/simpleBuilder/simpleBuilderCmd.cpp
578 gezelter 1639 )
579    
580     set(THERMALIZERSOURCE
581     src/applications/thermalizer/thermalizer.cpp
582 gezelter 1655 src/applications/thermalizer/thermalizerCmd.cpp
583 gezelter 1639 )
584    
585 kstocke1 1857 set(RECENTERSOURCE
586     src/applications/recenter/recenter.cpp
587     src/applications/recenter/recenterCmd.cpp
588     )
589    
590 gezelter 1767 add_executable(Dump2XYZ ${DUMP2XYZSOURCE} ${GETOPT_SOURCE})
591 gezelter 1639 target_link_libraries(Dump2XYZ openmd_single openmd_core openmd_single openmd_core)
592 gezelter 1767 add_executable(DynamicProps ${DYNAMICPROPSSOURCE} ${GETOPT_SOURCE})
593 gezelter 1639 target_link_libraries(DynamicProps openmd_single openmd_core openmd_single openmd_core)
594 gezelter 1767 add_executable(Hydro ${HYDROSOURCE} ${GETOPT_SOURCE})
595 gezelter 1639 target_link_libraries(Hydro openmd_single openmd_core openmd_single openmd_core)
596 gezelter 1767 add_executable(StaticProps ${STATICPROPSSOURCE} ${GETOPT_SOURCE})
597 gezelter 1639 target_link_libraries(StaticProps openmd_single openmd_core openmd_single openmd_core)
598 gezelter 1767 add_executable(nanoparticleBuilder ${NANOPARTICLEBUILDERSOURCE} ${GETOPT_SOURCE})
599 gezelter 1812 target_link_libraries(nanoparticleBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
600 gezelter 1767 add_executable(nanorodBuilder ${NANORODBUILDERSOURCE} ${GETOPT_SOURCE})
601 gezelter 1812 target_link_libraries(nanorodBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
602 gezelter 1767 add_executable(nanorod_pentBuilder ${NANOROD_PENTBUILDERSOURCE} ${GETOPT_SOURCE})
603 gezelter 1812 target_link_libraries(nanorod_pentBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
604 gezelter 1767 add_executable(randomBuilder ${RANDOMBUILDERSOURCE} ${GETOPT_SOURCE})
605 gezelter 1812 target_link_libraries(randomBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
606 gezelter 1767 add_executable(simpleBuilder ${SIMPLEBUILDERSOURCE} ${GETOPT_SOURCE})
607 gezelter 1812 target_link_libraries(simpleBuilder openmd_single openmd_core openmd_single openmd_core openmd_single)
608 gezelter 1767 add_executable(thermalizer ${THERMALIZERSOURCE} ${GETOPT_SOURCE})
609 gezelter 1812 target_link_libraries(thermalizer openmd_single openmd_core openmd_single openmd_core openmd_single)
610 kstocke1 1857 add_executable(recenter ${RECENTERSOURCE} ${GETOPT_SOURCE})
611     target_link_libraries(recenter openmd_single openmd_core openmd_single openmd_core openmd_single)
612 gezelter 1639
613     if (OPENBABEL2_FOUND)
614     set (ATOM2MDSOURCE
615     src/applications/atom2md/atom2md.cpp
616     src/applications/atom2md/openmdformat.cpp
617     )
618 gezelter 1767 add_executable(atom2md ${ATOM2MDSOURCE} ${GETOPT_SOURCE})
619 gezelter 1699 target_link_libraries(atom2md openmd_single openmd_core openmd_single openmd_core ${OPENBABEL2_LIBRARIES})
620 gezelter 1647 INSTALL(TARGETS atom2md RUNTIME DESTINATION bin
621     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
622 gezelter 1639 ENDIF (OPENBABEL2_FOUND)
623    
624    
625     set(PY_FILES
626     src/applications/hydrodynamics/diffExplainer
627     src/applications/utilities/affineScale
628     src/applications/utilities/dumpConverter
629     src/applications/utilities/md-solvator
630     src/applications/utilities/md2md
631     src/applications/utilities/mdSplit
632     src/applications/utilities/principalAxisCalculator
633 gezelter 1798 src/applications/utilities/stat2thcond
634 gezelter 1639 src/applications/utilities/stat2visco
635     src/applications/utilities/waterRotator
636 gezelter 1668 src/applications/utilities/waterReplacer
637 gezelter 1639 )
638    
639     IF(PYTHON_EXECUTABLE)
640 gezelter 1798 IF(WIN32)
641     SET(PYEXT ".py")
642     ELSE(WIN32)
643     SET(PYEXT "")
644     ENDIF(WIN32)
645    
646     foreach(PY_FILE ${PY_FILES})
647     GET_FILENAME_COMPONENT(filename "${PY_FILE}" NAME)
648     CONFIGURE_FILE(${PY_FILE}
649     "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PYEXT}" @ONLY)
650     INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PYEXT}"
651     DESTINATION bin
652     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
653     endforeach(PY_FILE)
654 gezelter 1639 ENDIF(PYTHON_EXECUTABLE)
655    
656     set(PERL_FILES
657     src/applications/utilities/solvator
658     src/applications/utilities/waterBoxer
659     )
660    
661     IF(PERL_FOUND)
662 gezelter 1798 IF(WIN32)
663     SET(PLEXT ".PL")
664     ELSE(WIN32)
665     SET(PLEXT "")
666     ENDIF(WIN32)
667 gezelter 1647
668 gezelter 1798 foreach(PERL_FILE ${PERL_FILES})
669     GET_FILENAME_COMPONENT(filename "${PERL_FILE}" NAME)
670     configure_file(${PERL_FILE} "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PLEXT}" @ONLY)
671     INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}${PLEXT}"
672     DESTINATION bin
673     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
674    
675     endforeach(PERL_FILE)
676 gezelter 1639 ENDIF(PERL_FOUND)
677 gezelter 1647
678 gezelter 1812
679 gezelter 1652 INSTALL(FILES AUTHORS LICENSE README INSTALL DESTINATION .
680 gezelter 1647 PERMISSIONS OWNER_READ GROUP_READ WORLD_READ)
681     INSTALL(TARGETS
682     openmd_core
683     openmd_single
684     openmd
685     Dump2XYZ
686     simpleBuilder
687     StaticProps
688     DynamicProps
689     randomBuilder
690     nanoparticleBuilder
691 gezelter 1812 nanorodBuilder
692     nanorod_pentBuilder
693 gezelter 1647 thermalizer
694 kstocke1 1857 recenter
695 gezelter 1647 Hydro
696     RUNTIME DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
697     LIBRARY DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
698     ARCHIVE DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
699     )
700    
701     install(DIRECTORY forceFields/
702     DESTINATION forceFields
703 gezelter 1650 DIRECTORY_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
704     PATTERN ".svn" EXCLUDE
705 gezelter 1647 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
706     install(DIRECTORY samples/
707     DESTINATION samples
708 gezelter 1650 DIRECTORY_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
709     PATTERN ".svn" EXCLUDE
710 gezelter 1651 PATTERN "*.dump" EXCLUDE
711     PATTERN "*.stat" EXCLUDE
712 gezelter 1798 PATTERN "*.eor" EXCLUDE
713     PATTERN "*.rnemd" EXCLUDE
714 gezelter 1812 PATTERN "*.fz" EXCLUDE
715 gezelter 1647 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
716 gezelter 1812
717     configure_file( samples/builders/runMe.in
718     "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/runMe" @ONLY)
719     INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/runMe"
720     DESTINATION samples/builders
721     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
722    
723    
724 gezelter 1651 INSTALL(FILES "${CMAKE_CURRENT_SOURCE_DIR}/doc/OpenMDmanual.pdf"
725     DESTINATION doc
726     PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
727 gezelter 1694
728     message( STATUS)
729     message( STATUS "========== OpenMD Build Information ==========")
730     message( STATUS "Current revision ........... = ${SVN_REV}")
731     message( STATUS "CMAKE_SYSTEM ............... = ${CMAKE_SYSTEM}")
732     message( STATUS "==============================================")
733     message( STATUS "CMAKE_BUILD_TYPE ........... = ${CMAKE_BUILD_TYPE}")
734     message( STATUS "CMAKE_INSTALL_PREFIX ....... = ${CMAKE_INSTALL_PREFIX}")
735 gezelter 1695 message( STATUS "Build as SINGLE_PRECISION .. = ${SINGLE_PRECISION}")
736 gezelter 1694 message( STATUS "CMAKE_CXX_COMPILER ......... = ${CMAKE_CXX_COMPILER}")
737     message( STATUS "MPI_CXX_COMPILER ........... = ${MPI_CXX_COMPILER}")
738     message( STATUS "MPI_CXX_INCLUDE_PATH ....... = ${MPI_CXX_INCLUDE_PATH}")
739     message( STATUS "MPI_CXX_LIBRARIES .......... = ${MPI_CXX_LIBRARIES}")
740 gezelter 1699 message( STATUS "OPENBABEL2_ROOT ............ = ${OPENBABEL2_ROOT}")
741 gezelter 1694 message( STATUS "OPENBABEL2_INCLUDE_DIR ..... = ${OPENBABEL2_INCLUDE_DIR}")
742     message( STATUS "OPENBABEL2_LIBRARIES ....... = ${OPENBABEL2_LIBRARIES}")
743 gezelter 1695 message( STATUS "QHULL_ROOT ................. = ${QHULL_ROOT}")
744 gezelter 1694 message( STATUS "QHULL_INCLUDE_DIR .......... = ${QHULL_INCLUDE_DIR}")
745     message( STATUS "QHULL_LIBRARIES ............ = ${QHULL_LIBRARIES}")
746 gezelter 1695 message( STATUS "ZLIB_ROOT .................. = ${ZLIB_ROOT}")
747 gezelter 1694 message( STATUS "ZLIB_INCLUDE_DIR ........... = ${ZLIB_INCLUDE_DIR}")
748     message( STATUS "ZLIB_LIBRARIES ............. = ${ZLIB_LIBRARIES}")
749 gezelter 1699 message( STATUS "FFTW3_ROOT ................. = ${FFTW3_ROOT}")
750 gezelter 1694 message( STATUS "FFTW3_INCLUDE_DIR .......... = ${FFTW3_INCLUDE_DIR}")
751     message( STATUS "FFTW3_LIBRARIES ............ = ${FFTW3_LIBRARIES}")
752 gezelter 1695 message( STATUS "PERL_EXECUTABLE ............ = ${PERL_EXECUTABLE}")
753     message( STATUS "PYTHON_EXECUTABLE .......... = ${PYTHON_EXECUTABLE}")
754 gezelter 1694 message( STATUS "DOXYGEN_EXECUTABLE ......... = ${DOXYGEN_EXECUTABLE}")
755 gezelter 1695 message( STATUS )
756 gezelter 1696 message( STATUS "To override these options, add -D{OPTION_NAME}=... to the cmake command" )
757     message( STATUS "Particularly useful defines are for:")
758     message( STATUS )
759 gezelter 1699 message( STATUS " -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} (where OpenMD will be installed)")
760     message( STATUS " -DOPENBABEL2_ROOT=/path/to/openbabel")
761     message( STATUS " -DQHULL_ROOT=/path/to/qhull")
762     message( STATUS " -DFFTW3_ROOT=/path/to/fftw3")
763 gezelter 1696 message( STATUS )
764 gezelter 1830 IF(WIN32)
765     message( STATUS "To build and install OpenMD, enter: ")
766     message( STATUS " msbuild /m ALL_BUILD.vcxproj /p:Configuration=${CMAKE_BUILD_TYPE}")
767     message( STATUS "followed by:")
768     message( STATUS " msbuild /m INSTALL.vcxproj /p:Configuration=${CMAKE_BUILD_TYPE}")
769     ELSE(WIN32)
770     message( STATUS "To build and install OpenMD, enter \"make\" and \"make install\"")
771     ENDIF(WIN32)
772 gezelter 1696 message( STATUS )
773 gezelter 1798
774     # build a CPack driven installer package
775     IF(NOT DEFINED CMAKE_INSTALL_SYSTEM_RUNTIME_LIBS_NO_WARNINGS)
776     SET(CMAKE_INSTALL_SYSTEM_RUNTIME_LIBS_NO_WARNINGS ON)
777     ENDIF()
778     include (InstallRequiredSystemLibraries)
779     set (CPACK_RESOURCE_FILE_LICENSE
780     "${CMAKE_CURRENT_SOURCE_DIR}/LICENSE")
781     set (CPACK_PACKAGE_VERSION_MAJOR "${VERSION_MAJOR}")
782     set (CPACK_PACKAGE_VERSION_MINOR "${VERSION_MINOR}")
783     include (CPack)