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root/OpenMD/branches/development/CMakeLists.txt
Revision: 1710
Committed: Fri May 18 21:44:02 2012 UTC (13 years ago) by gezelter
Content type: text/plain
File size: 24082 byte(s)
Log Message: 
Added an adapter layer between the AtomType and the rest of the code to 
handle the bolt-on capabilities of new types. 

Fixed a long-standing bug in how storageLayout was being set to the maximum
possible value.

Started to add infrastructure for Polarizable and fluc-Q calculations.

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 "${CMAKE_SOURCE_DIR}/cmake/modules")
6    
7     if (NOT CMAKE_BUILD_TYPE)
8     set(CMAKE_BUILD_TYPE "Release")
9     endif()
10    
11 gezelter 1694 find_package(MPI)
12     if (NOT MPI_CXX_FOUND)
13     message(STATUS "========== OpenMD Parallel Information ==========")
14     message(STATUS )
15     message(STATUS "No MPI compiler found. Perhaps you want to set one explicitly?")
16     message(STATUS "To override the default compiler, set the environment variable")
17     message(STATUS " export CXX=/full/path/to/mpic++")
18     message(STATUS "in bash or ksh or sh. In csh or tcsh, use:")
19     message(STATUS " setenv CXX /full/path/to/mpic++")
20     message(STATUS "before running the cmake command.")
21     message(STATUS )
22     message(STATUS "=================================================")
23     endif()
24     IF ( MPI_CXX_FOUND )
25     INCLUDE_DIRECTORIES(${MPI_CXX_INCLUDE_PATH})
26     ENDIF()
27    
28 gezelter 1668 include(CheckCXXCompilerFlag)
29 gezelter 1694 include(CheckIncludeFileCXX)
30     include(CheckCXXSymbolExists)
31 gezelter 1668
32 chuckv 1466 # OpenMD version number.
33 chuckv 1496 set (VERSION_MAJOR "2")
34     set (VERSION_MINOR "0")
35     set (VERSION_TINY "0")
36 gezelter 1668 option(SINGLE_PRECISION "Build Single precision (float) version" OFF)
37    
38 gezelter 1647 IF(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
39     SET(CMAKE_INSTALL_PREFIX
40     "/usr/local/openmd" CACHE PATH "OpenMD install prefix" FORCE
41     )
42     ENDIF(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
43 chuckv 1466
44 gezelter 1647 # ---------- Setup output Directories -------------------------
45     SET (CMAKE_LIBRARY_OUTPUT_DIRECTORY
46     ${PROJECT_BINARY_DIR}/lib
47     CACHE PATH
48     "Single directory for all shared libraries"
49     )
50     # --------- Setup the Executable output Directory -------------
51     SET (CMAKE_RUNTIME_OUTPUT_DIRECTORY
52     ${PROJECT_BINARY_DIR}/bin
53     CACHE PATH
54     "Single directory for all Executables."
55     )
56     # --------- Setup the static library directory -------------
57     SET (CMAKE_ARCHIVE_OUTPUT_DIRECTORY
58     ${PROJECT_BINARY_DIR}/lib
59     CACHE PATH
60     "Single directory for all static libraries."
61     )
62    
63 gezelter 1636 FIND_PACKAGE(Subversion)
64     IF ( Subversion_FOUND AND EXISTS ${PROJECT_SOURCE_DIR}/.svn )
65     Subversion_WC_INFO(${PROJECT_SOURCE_DIR} Project)
66 gezelter 1694 MESSAGE(STATUS "Current revision is ${Project_WC_REVISION}")
67 gezelter 1636 Subversion_WC_LOG(${PROJECT_SOURCE_DIR} Project)
68     SET(SVN_REV ${Project_WC_REVISION})
69     ADD_DEFINITIONS( -DSVN_REV=${Project_WC_REVISION} )
70 gezelter 1652 SET(GENERATELOGS "${PROJECT_SOURCE_DIR}/doc/svn2cl")
71     ADD_CUSTOM_TARGET(ChangeLog
72     COMMAND ${GENERATELOGS} "--group-by-day" "--include-rev"
73     "--linelen=78" "--output=${PROJECT_BINARY_DIR}/ChangeLog" "${PROJECT_SOURCE_DIR}"
74     )
75 gezelter 1636 ENDIF()
76    
77 gezelter 1694 check_include_file_cxx(conio.h HAVE_CONIO_H)
78     check_cxx_symbol_exists(strncasecmp "string.h" HAVE_STRNCASECMP)
79 gezelter 1668
80 chuckv 1466 # Optional libraries: If we can find these, we will build with them
81     # Look for OpenBabel libraries
82 chuckv 1496 find_package(OpenBabel2)
83     IF(OPENBABEL2_FOUND)
84     SET(USE_OPENBABEL)
85     include_directories(${OPENBABEL2_INCLUDE_DIR})
86 gezelter 1694 # link libraries are added only for targets that need them.
87 gezelter 1695 ELSE(OPENBABEL2_FOUND)
88 gezelter 1705 MESSAGE(STATUS "No OpenBabel found - will not build atom2md")
89 chuckv 1496 ENDIF(OPENBABEL2_FOUND)
90    
91 chuckv 1466 #Look for QHULL Libraries
92 gezelter 1707 set(QHULL_USE_STATIC 1)
93 gezelter 1694 find_package(Qhull)
94 chuckv 1496 IF(QHULL_FOUND)
95     SET(HAVE_QHULL 1)
96 chuckv 1500 include_directories(${QHULL_INCLUDE_DIR})
97 chuckv 1496 LINK_LIBRARIES(${QHULL_LIBRARIES})
98 gezelter 1695 ELSE(QHULL_FOUND)
99 gezelter 1705 MESSAGE(STATUS "No Qhull found - will be missing some features")
100 chuckv 1496 ENDIF(QHULL_FOUND)
101 chuckv 1466
102 chuckv 1496 # zlib stuff
103     find_package(ZLIB)
104     if(ZLIB_FOUND)
105     SET(HAVE_LIBZ 1)
106     add_definitions(-DHAVE_LIBZ)
107     include_directories(${ZLIB_INCLUDE_DIR})
108     LINK_LIBRARIES(${ZLIB_LIBRARIES})
109 gezelter 1695 ELSE(ZLIB_FOUND)
110 gezelter 1705 MESSAGE(STATUS "No zlib found - will be missing compressed dump files")
111 chuckv 1496 endif(ZLIB_FOUND)
112    
113 gezelter 1695 #FFTW3
114 gezelter 1694 IF(SINGLE_PRECISION)
115     find_package(FFTW3 COMPONENTS single)
116     else()
117     find_package(FFTW3 COMPONENTS double)
118     endif(SINGLE_PRECISION)
119     if (FFTW3_FOUND)
120     include_directories (${CMAKE_SOURCE_DIR} ${CMAKE_BINARY_DIR} ${FFTW3_INCLUDE_DIR})
121 chuckv 1496 SET(HAVE_LIBFFTW 1)
122 gezelter 1668 SET(HAVE_FFTW3_H 1)
123 gezelter 1694 INCLUDE_DIRECTORIES(${FFTW3_INCLUDE_DIR})
124     LINK_LIBRARIES(${FFTW3_LIBRARIES})
125 gezelter 1695 ELSE(FFTW3_FOUND)
126 gezelter 1705 MESSAGE(STATUS "No fftw3 found - will be missing some analysis modules")
127 gezelter 1694 endif (FFTW3_FOUND)
128 chuckv 1496
129 gezelter 1694
130 gezelter 1651 # add a target to generate API documentation with Doxygen
131     find_package(Doxygen)
132     if(DOXYGEN_FOUND)
133     configure_file("${CMAKE_CURRENT_SOURCE_DIR}/doc/Doxyfile.in" "${CMAKE_CURRENT_BINARY_DIR}/doc/Doxyfile" @ONLY)
134     add_custom_target(doc
135     ${DOXYGEN_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/doc/Doxyfile"
136     WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/doc"
137     COMMENT "Generating API documentation with Doxygen" VERBATIM
138     )
139     endif(DOXYGEN_FOUND)
140 chuckv 1496
141 gezelter 1639 FIND_PACKAGE(Perl)
142     IF(PERL_FOUND)
143     SET(PERL ${PERL_EXECUTABLE})
144     ELSE(PERL_FOUND)
145 gezelter 1695 MESSAGE(STATUS "Failed to find perl - some scripts will not be made")
146 gezelter 1639 ENDIF(PERL_FOUND)
147    
148 gezelter 1695 SET(PERL_INSTALLDIRS "site" CACHE STRING "Perl installation
149     locations")
150    
151 gezelter 1639 FIND_PACKAGE(PythonInterp)
152     IF(PYTHON_EXECUTABLE)
153     SET(PYTHON ${PYTHON_EXECUTABLE})
154     ELSE(PYTHON_EXECUTABLE)
155 gezelter 1695 MESSAGE(STATUS "Failed to find python - some scripts will not be made")
156 gezelter 1639 ENDIF(PYTHON_EXECUTABLE)
157    
158 chuckv 1496 configure_file (
159     "${PROJECT_SOURCE_DIR}/src/config.h.cmake"
160 gezelter 1655 "${PROJECT_BINARY_DIR}/config.h"
161     )
162     include_directories("${PROJECT_BINARY_DIR}" "${PROJECT_SOURCE_DIR}/src")
163 chuckv 1496
164 chuckv 1466 #Add executables for build
165 gezelter 1639 set (PROGRAMS
166     openmd
167     openmd_MPI
168     Dump2XYZ
169     simpleBuilder
170     StaticProps
171     DynamicProps
172     randomBuilder
173     nanoparticleBuilder
174     thermalizer
175     atom2md
176     Hydro)
177 chuckv 1466
178 gezelter 1639 set(SOURCE
179     src/antlr/ANTLRUtil.cpp
180     src/antlr/ASTFactory.cpp
181     src/antlr/ASTNULLType.cpp
182     src/antlr/ASTRefCount.cpp
183     src/antlr/BaseAST.cpp
184     src/antlr/BitSet.cpp
185     src/antlr/CharBuffer.cpp
186     src/antlr/CharScanner.cpp
187     src/antlr/CommonAST.cpp
188     src/antlr/CommonASTWithHiddenTokens.cpp
189     src/antlr/CommonHiddenStreamToken.cpp
190     src/antlr/CommonToken.cpp
191     src/antlr/InputBuffer.cpp
192     src/antlr/LLkParser.cpp
193     src/antlr/MismatchedCharException.cpp
194     src/antlr/MismatchedTokenException.cpp
195     src/antlr/NoViableAltException.cpp
196     src/antlr/NoViableAltForCharException.cpp
197     src/antlr/Parser.cpp
198     src/antlr/RecognitionException.cpp
199     src/antlr/String.cpp
200     src/antlr/Token.cpp
201     src/antlr/TokenBuffer.cpp
202     src/antlr/TokenRefCount.cpp
203     src/antlr/TokenStreamBasicFilter.cpp
204     src/antlr/TokenStreamHiddenTokenFilter.cpp
205     src/antlr/TokenStreamRewriteEngine.cpp
206     src/antlr/TokenStreamSelector.cpp
207     src/antlr/TreeParser.cpp
208     src/brains/BlockSnapshotManager.cpp
209     src/brains/DataStorage.cpp
210     src/brains/MoleculeCreator.cpp
211     src/brains/PairList.cpp
212     src/brains/Register.cpp
213     src/brains/SimSnapshotManager.cpp
214     src/brains/Snapshot.cpp
215     src/brains/Stats.cpp
216     src/constraints/Rattle.cpp
217     src/hydrodynamics/Ellipsoid.cpp
218     src/hydrodynamics/HydroProp.cpp
219     src/hydrodynamics/Sphere.cpp
220     src/integrators/DLM.cpp
221     src/integrators/Integrator.cpp
222     src/integrators/IntegratorFactory.cpp
223     src/integrators/LangevinDynamics.cpp
224     src/integrators/LDForceManager.cpp
225     src/integrators/NgammaT.cpp
226     src/integrators/NPAT.cpp
227     src/integrators/NPrT.cpp
228     src/integrators/NPT.cpp
229     src/integrators/NPTf.cpp
230     src/integrators/NPTi.cpp
231     src/integrators/NPTsz.cpp
232     src/integrators/NPTxyz.cpp
233     src/integrators/NVE.cpp
234     src/integrators/NVT.cpp
235     src/integrators/VelocityVerletIntegrator.cpp
236     src/io/AtomTypesSectionParser.cpp
237     src/io/BaseAtomTypesSectionParser.cpp
238     src/io/BendTypesSectionParser.cpp
239     src/io/BondTypesSectionParser.cpp
240     src/io/ChargeAtomTypesSectionParser.cpp
241     src/io/DirectionalAtomTypesSectionParser.cpp
242     src/io/EAMAtomTypesSectionParser.cpp
243 gezelter 1710 src/io/FluctuatingChargeAtomTypesSectionParser.cpp
244 gezelter 1639 src/io/ForceFieldOptions.cpp
245     src/io/GayBerneAtomTypesSectionParser.cpp
246     src/io/Globals.cpp
247     src/io/gzstream.cpp
248     src/io/InversionTypesSectionParser.cpp
249     src/io/LennardJonesAtomTypesSectionParser.cpp
250     src/io/MultipoleAtomTypesSectionParser.cpp
251     src/io/NonBondedInteractionsSectionParser.cpp
252     src/io/OptionSectionParser.cpp
253     src/io/ParamConstraint.cpp
254 gezelter 1710 src/io/PolarizableAtomTypesSectionParser.cpp
255 gezelter 1639 src/io/SCAtomTypesSectionParser.cpp
256     src/io/SectionParser.cpp
257     src/io/SectionParserManager.cpp
258     src/io/ShapeAtomTypesSectionParser.cpp
259     src/io/StickyAtomTypesSectionParser.cpp
260     src/io/StickyPowerAtomTypesSectionParser.cpp
261     src/io/TorsionTypesSectionParser.cpp
262     src/io/ZConsReader.cpp
263     src/lattice/CubicLattice.cpp
264     src/lattice/FCCLattice.cpp
265     src/lattice/Lattice.cpp
266     src/lattice/LatticeFactory.cpp
267     src/lattice/shapedLattice.cpp
268     src/math/ChebyshevT.cpp
269     src/math/ChebyshevU.cpp
270     src/math/CubicSpline.cpp
271     src/math/LegendrePolynomial.cpp
272     src/math/RealSphericalHarmonic.cpp
273     src/math/RMSD.cpp
274     src/math/SeqRandNumGen.cpp
275     src/math/SphericalHarmonic.cpp
276     src/math/Wigner3jm.cpp
277     src/mdParser/FilenameObserver.cpp
278     src/mdParser/MDLexer.cpp
279     src/mdParser/MDParser.cpp
280     src/mdParser/MDTreeParser.cpp
281     src/minimizers/MinimizerFactory.cpp
282     src/minimizers/MinimizerParameterSet.cpp
283     src/nonbonded/EAM.cpp
284     src/nonbonded/Electrostatic.cpp
285     src/nonbonded/GB.cpp
286     src/nonbonded/InteractionManager.cpp
287     src/nonbonded/LJ.cpp
288     src/nonbonded/MAW.cpp
289     src/nonbonded/Morse.cpp
290     src/nonbonded/RepulsivePower.cpp
291     src/nonbonded/SC.cpp
292     src/nonbonded/Sticky.cpp
293     src/nonbonded/SwitchingFunction.cpp
294     src/primitives/Atom.cpp
295     src/primitives/Bend.cpp
296     src/primitives/DirectionalAtom.cpp
297     src/primitives/GhostBend.cpp
298     src/primitives/GhostTorsion.cpp
299     src/primitives/Inversion.cpp
300     src/primitives/Molecule.cpp
301     src/primitives/RigidBody.cpp
302     src/primitives/StuntDouble.cpp
303     src/primitives/Torsion.cpp
304     src/primitives/UreyBradleyBend.cpp
305     src/restraints/MolecularRestraint.cpp
306     src/restraints/ObjectRestraint.cpp
307     src/selection/DistanceFinder.cpp
308     src/selection/HullFinder.cpp
309     src/selection/IndexFinder.cpp
310     src/selection/NameFinder.cpp
311     src/selection/SelectionCompiler.cpp
312     src/selection/SelectionEvaluator.cpp
313     src/selection/SelectionManager.cpp
314     src/selection/SelectionToken.cpp
315     src/selection/TokenMap.cpp
316     src/types/AtomStamp.cpp
317     src/types/AtomType.cpp
318     src/types/BendStamp.cpp
319     src/types/BondStamp.cpp
320     src/types/CharmmTorsionType.cpp
321     src/types/Component.cpp
322     src/types/CutoffGroupStamp.cpp
323 gezelter 1710 src/types/DirectionalAdapter.cpp
324     src/types/EAMAdapter.cpp
325     src/types/FixedChargeAdapter.cpp
326     src/types/FluctuatingChargeAdapter.cpp
327 gezelter 1639 src/types/FragmentStamp.cpp
328 gezelter 1710 src/types/GayBerneAdapter.cpp
329 gezelter 1639 src/types/ImproperCosineInversionType.cpp
330     src/types/InversionStamp.cpp
331 gezelter 1710 src/types/LennardJonesAdapter.cpp
332 gezelter 1639 src/types/MoleculeStamp.cpp
333 gezelter 1710 src/types/MultipoleAdapter.cpp
334 gezelter 1639 src/types/NonBondedInteractionType.cpp
335 gezelter 1710 src/types/PolarizableAdapter.cpp
336 gezelter 1639 src/types/RestraintStamp.cpp
337     src/types/RigidBodyStamp.cpp
338     src/types/ShapeAtomType.cpp
339 gezelter 1710 src/types/StickyAdapter.cpp
340     src/types/SuttonChenAdapter.cpp
341 gezelter 1639 src/types/TorsionStamp.cpp
342     src/types/ZconsStamp.cpp
343     src/UseTheForce/Amber_FF.cpp
344     src/UseTheForce/CLAYFF.cpp
345     src/UseTheForce/DUFF.cpp
346     src/UseTheForce/EADM_FF.cpp
347     src/UseTheForce/EAM_FF.cpp
348     src/UseTheForce/ForceField.cpp
349     src/UseTheForce/ForceFieldFactory.cpp
350     src/UseTheForce/MnM_FF.cpp
351     src/UseTheForce/SC_FF.cpp
352     src/UseTheForce/SHAPES_FF.cpp
353     src/utils/ElementsTable.cpp
354     src/utils/MoLocator.cpp
355     src/utils/OpenMDBitSet.cpp
356     src/utils/PropertyMap.cpp
357     src/utils/StringTokenizer.cpp
358     src/utils/StringUtils.cpp
359     src/utils/Trim.cpp
360     src/utils/Utility.cpp
361     src/utils/wildcards.cpp
362     src/visitors/AtomNameVisitor.cpp
363     src/visitors/AtomVisitor.cpp
364     src/visitors/CompositeVisitor.cpp
365     src/visitors/LipidTransVisitor.cpp
366     src/visitors/OtherVisitor.cpp
367     src/visitors/ReplacementVisitor.cpp
368     src/visitors/RigidBodyVisitor.cpp
369     src/visitors/ZconsVisitor.cpp
370     )
371 chuckv 1466
372 gezelter 1639 set( PARALLEL_SOURCE
373     src/brains/ForceManager.cpp
374     src/brains/SimCreator.cpp
375     src/brains/SimInfo.cpp
376     src/brains/Thermo.cpp
377     src/constraints/ZconstraintForceManager.cpp
378     src/integrators/RNEMD.cpp
379     src/integrators/Velocitizer.cpp
380     src/io/DumpReader.cpp
381     src/io/DumpWriter.cpp
382     src/io/RestReader.cpp
383     src/io/RestWriter.cpp
384     src/io/StatWriter.cpp
385     src/io/ZConsWriter.cpp
386     src/io/ifstrstream.cpp
387     src/math/ParallelRandNumGen.cpp
388     src/minimizers/CGFamilyMinimizer.cpp
389     src/minimizers/Minimizer.cpp
390     src/minimizers/PRCG.cpp
391     src/minimizers/SDMinimizer.cpp
392     src/parallel/ForceDecomposition.cpp
393     src/parallel/ForceMatrixDecomposition.cpp
394     src/restraints/RestraintForceManager.cpp
395     src/restraints/ThermoIntegrationForceManager.cpp
396     src/utils/ProgressBar.cpp
397 gezelter 1668 src/utils/simError.cpp
398 gezelter 1639 )
399    
400     IF(QHULL_FOUND)
401     set(QHULL_SOURCE
402     src/integrators/LangevinHullDynamics.cpp
403     src/math/Triangle.cpp
404     )
405     set(QHULL_PARALLEL_SOURCE
406     src/integrators/LangevinHullForceManager.cpp
407     src/math/ConvexHull.cpp
408     src/math/AlphaHull.cpp
409     )
410     ENDIF(QHULL_FOUND)
411    
412     add_library(openmd_core STATIC ${SOURCE} ${QHULL_SOURCE} )
413     add_library(openmd_single STATIC ${PARALLEL_SOURCE} ${QHULL_PARALLEL_SOURCE} )
414    
415     IF(MPI_FOUND)
416     add_library(openmd_parallel STATIC ${PARALLEL_SOURCE} ${QHULL_PARALLEL_SOURCE} )
417     set_target_properties(openmd_parallel PROPERTIES
418     COMPILE_DEFINITIONS IS_MPI
419     )
420     ENDIF(MPI_FOUND)
421    
422     add_executable(openmd src/applications/openmd/openmd.cpp)
423     target_link_libraries(openmd openmd_single openmd_core openmd_single openmd_core)
424    
425     if (MPI_FOUND)
426     add_executable(openmd_MPI src/applications/openmd/openmd.cpp)
427     set_target_properties(openmd_MPI PROPERTIES
428     COMPILE_DEFINITIONS IS_MPI
429     )
430     target_link_libraries(openmd_MPI openmd_parallel openmd_core openmd_parallel openmd_core)
431 gezelter 1647 INSTALL(TARGETS
432     openmd_parallel openmd_MPI
433     RUNTIME DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
434     LIBRARY DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
435     ARCHIVE DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
436     )
437 gezelter 1639 ENDIF (MPI_FOUND)
438    
439     set (DUMP2XYZSOURCE
440     src/applications/dump2Xyz/Dump2XYZ.cpp
441 gezelter 1655 src/applications/dump2Xyz/Dump2XYZCmd.cpp
442 gezelter 1639 )
443    
444     set (DYNAMICPROPSSOURCE
445     src/applications/dynamicProps/ActionCorrFunc.cpp
446     src/applications/dynamicProps/CrossTimeCorrFunc.cpp
447     src/applications/dynamicProps/DipoleCorrFunc.cpp
448     src/applications/dynamicProps/DirectionalRCorrFunc.cpp
449     src/applications/dynamicProps/DynamicProps.cpp
450     src/applications/dynamicProps/EnergyCorrFunc.cpp
451     src/applications/dynamicProps/FrameTimeCorrFunc.cpp
452     src/applications/dynamicProps/LegendreCorrFunc.cpp
453     src/applications/dynamicProps/MomentumCorrFunc.cpp
454     src/applications/dynamicProps/ParticleTimeCorrFunc.cpp
455     src/applications/dynamicProps/RadialRCorrFunc.cpp
456     src/applications/dynamicProps/RCorrFunc.cpp
457     src/applications/dynamicProps/StressCorrFunc.cpp
458     src/applications/dynamicProps/SystemDipoleCorrFunc.cpp
459     src/applications/dynamicProps/ThetaCorrFunc.cpp
460     src/applications/dynamicProps/TimeCorrFunc.cpp
461     src/applications/dynamicProps/VCorrFunc.cpp
462 gezelter 1655 src/applications/dynamicProps/DynamicPropsCmd.cpp
463 gezelter 1639 )
464    
465     set (HYDROSOURCE
466     src/applications/hydrodynamics/AnalyticalModel.cpp
467     src/applications/hydrodynamics/ApproximationModel.cpp
468     src/applications/hydrodynamics/BeadModel.cpp
469     src/applications/hydrodynamics/CompositeShape.cpp
470     src/applications/hydrodynamics/Hydro.cpp
471     src/applications/hydrodynamics/HydrodynamicsModel.cpp
472     src/applications/hydrodynamics/HydrodynamicsModelFactory.cpp
473     src/applications/hydrodynamics/RoughShell.cpp
474     src/applications/hydrodynamics/ShapeBuilder.cpp
475 gezelter 1655 src/applications/hydrodynamics/HydroCmd.cpp
476 gezelter 1639 )
477    
478     set (STATICPROPSSOURCE
479     src/applications/staticProps/AngleR.cpp
480     src/applications/staticProps/BondAngleDistribution.cpp
481     src/applications/staticProps/BondOrderParameter.cpp
482     src/applications/staticProps/BOPofR.cpp
483     src/applications/staticProps/DensityPlot.cpp
484     src/applications/staticProps/GofAngle2.cpp
485     src/applications/staticProps/GofR.cpp
486     src/applications/staticProps/GofRAngle.cpp
487     src/applications/staticProps/GofRZ.cpp
488     src/applications/staticProps/GofXyz.cpp
489     src/applications/staticProps/GofZ.cpp
490     src/applications/staticProps/Hxy.cpp
491     src/applications/staticProps/NanoLength.cpp
492     src/applications/staticProps/NanoVolume.cpp
493     src/applications/staticProps/ObjectCount.cpp
494     src/applications/staticProps/P2OrderParameter.cpp
495     src/applications/staticProps/pAngle.cpp
496     src/applications/staticProps/RadialDistrFunc.cpp
497     src/applications/staticProps/RhoR.cpp
498     src/applications/staticProps/RhoZ.cpp
499     src/applications/staticProps/RippleOP.cpp
500     src/applications/staticProps/SCDOrderParameter.cpp
501     src/applications/staticProps/StaticProps.cpp
502     src/applications/staticProps/TetrahedralityParam.cpp
503     src/applications/staticProps/TwoDGofR.cpp
504 gezelter 1655 src/applications/staticProps/StaticPropsCmd.cpp
505 gezelter 1639 )
506    
507     set (NANOPARTICLEBUILDERSOURCE
508     src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp
509     src/applications/nanoparticleBuilder/shapedLatticeSpherical.cpp
510 gezelter 1655 src/applications/nanoparticleBuilder/nanoparticleBuilderCmd.cpp
511 gezelter 1639 )
512    
513 kstocke1 1701 set (NANORODBUILDERSOURCE
514     src/applications/nanoparticleBuilder/nanorodBuilder.cpp
515     src/applications/nanoparticleBuilder/shapedLatticeRod.cpp
516     src/applications/nanoparticleBuilder/nanorodBuilderCmd.cpp
517     )
518    
519     set (NANOROD_PENTBUILDERSOURCE
520     src/applications/nanoparticleBuilder/nanorod_pentBuilder.cpp
521     src/applications/nanoparticleBuilder/nanorod_pentBuilderCmd.cpp
522     src/applications/nanoparticleBuilder/shapedLatticePentRod.cpp
523     )
524    
525 gezelter 1639 set (RANDOMBUILDERSOURCE
526     src/applications/randomBuilder/randomBuilder.cpp
527 gezelter 1655 src/applications/randomBuilder/randomBuilderCmd.cpp
528 gezelter 1639 )
529    
530     set(SIMPLEBUILDERSOURCE
531     src/applications/simpleBuilder/simpleBuilder.cpp
532 gezelter 1655 src/applications/simpleBuilder/simpleBuilderCmd.cpp
533 gezelter 1639 )
534    
535     set(THERMALIZERSOURCE
536     src/applications/thermalizer/thermalizer.cpp
537 gezelter 1655 src/applications/thermalizer/thermalizerCmd.cpp
538 gezelter 1639 )
539    
540     add_executable(Dump2XYZ ${DUMP2XYZSOURCE})
541     target_link_libraries(Dump2XYZ openmd_single openmd_core openmd_single openmd_core)
542     add_executable(DynamicProps ${DYNAMICPROPSSOURCE})
543     target_link_libraries(DynamicProps openmd_single openmd_core openmd_single openmd_core)
544     add_executable(Hydro ${HYDROSOURCE})
545     target_link_libraries(Hydro openmd_single openmd_core openmd_single openmd_core)
546     add_executable(StaticProps ${STATICPROPSSOURCE})
547     target_link_libraries(StaticProps openmd_single openmd_core openmd_single openmd_core)
548     add_executable(nanoparticleBuilder ${NANOPARTICLEBUILDERSOURCE})
549     target_link_libraries(nanoparticleBuilder openmd_single openmd_core openmd_single openmd_core)
550 kstocke1 1701 add_executable(nanorodBuilder ${NANORODBUILDERSOURCE})
551     target_link_libraries(nanorodBuilder openmd_single openmd_core openmd_single openmd_core)
552     add_executable(nanorod_pentBuilder ${NANOROD_PENTBUILDERSOURCE})
553     target_link_libraries(nanorod_pentBuilder openmd_single openmd_core openmd_single openmd_core)
554 gezelter 1639 add_executable(randomBuilder ${RANDOMBUILDERSOURCE})
555     target_link_libraries(randomBuilder openmd_single openmd_core openmd_single openmd_core)
556     add_executable(simpleBuilder ${SIMPLEBUILDERSOURCE})
557     target_link_libraries(simpleBuilder openmd_single openmd_core openmd_single openmd_core)
558     add_executable(thermalizer ${THERMALIZERSOURCE})
559     target_link_libraries(thermalizer openmd_single openmd_core openmd_single openmd_core)
560    
561     if (OPENBABEL2_FOUND)
562     set (ATOM2MDSOURCE
563     src/applications/atom2md/atom2md.cpp
564     src/applications/atom2md/openmdformat.cpp
565     )
566     add_executable(atom2md ${ATOM2MDSOURCE})
567 gezelter 1699 target_link_libraries(atom2md openmd_single openmd_core openmd_single openmd_core ${OPENBABEL2_LIBRARIES})
568 gezelter 1647 INSTALL(TARGETS atom2md RUNTIME DESTINATION bin
569     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
570 gezelter 1639 ENDIF (OPENBABEL2_FOUND)
571    
572    
573     set(PY_FILES
574     src/applications/hydrodynamics/diffExplainer
575     src/applications/utilities/affineScale
576     src/applications/utilities/dumpConverter
577     src/applications/utilities/md-solvator
578     src/applications/utilities/md2md
579     src/applications/utilities/mdSplit
580     src/applications/utilities/principalAxisCalculator
581     src/applications/utilities/stat2visco
582     src/applications/utilities/waterRotator
583 gezelter 1668 src/applications/utilities/waterReplacer
584 gezelter 1639 )
585    
586     IF(PYTHON_EXECUTABLE)
587     foreach(PY_FILE ${PY_FILES})
588 gezelter 1647 GET_FILENAME_COMPONENT(filename "${PY_FILE}" NAME)
589     CONFIGURE_FILE(${PY_FILE}
590     "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}" @ONLY)
591     INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}"
592     DESTINATION bin
593     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
594 gezelter 1639 endforeach(PY_FILE)
595     ENDIF(PYTHON_EXECUTABLE)
596    
597     set(PERL_FILES
598     src/applications/utilities/solvator
599     src/applications/utilities/waterBoxer
600     )
601    
602     IF(PERL_FOUND)
603     foreach(PERL_FILE ${PERL_FILES})
604 gezelter 1647 GET_FILENAME_COMPONENT(filename "${PERL_FILE}" NAME)
605     configure_file(${PERL_FILE} "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}" @ONLY)
606     INSTALL(FILES "${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/${filename}"
607     DESTINATION bin
608     PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
609    
610 gezelter 1639 endforeach(PERL_FILE)
611     ENDIF(PERL_FOUND)
612 gezelter 1647
613 gezelter 1652 INSTALL(FILES AUTHORS LICENSE README INSTALL DESTINATION .
614 gezelter 1647 PERMISSIONS OWNER_READ GROUP_READ WORLD_READ)
615     INSTALL(TARGETS
616     openmd_core
617     openmd_single
618     openmd
619     Dump2XYZ
620     simpleBuilder
621     StaticProps
622     DynamicProps
623     randomBuilder
624     nanoparticleBuilder
625     thermalizer
626     Hydro
627     RUNTIME DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
628     LIBRARY DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
629     ARCHIVE DESTINATION lib PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ
630     )
631    
632     install(DIRECTORY forceFields/
633     DESTINATION forceFields
634 gezelter 1650 DIRECTORY_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
635     PATTERN ".svn" EXCLUDE
636 gezelter 1647 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
637     install(DIRECTORY samples/
638     DESTINATION samples
639 gezelter 1650 DIRECTORY_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
640     PATTERN ".svn" EXCLUDE
641 gezelter 1651 PATTERN "*.dump" EXCLUDE
642     PATTERN "*.stat" EXCLUDE
643 gezelter 1647 PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
644 gezelter 1651 INSTALL(FILES "${CMAKE_CURRENT_SOURCE_DIR}/doc/OpenMDmanual.pdf"
645     DESTINATION doc
646     PERMISSIONS OWNER_READ OWNER_WRITE GROUP_READ WORLD_READ)
647 gezelter 1694
648     message( STATUS)
649     message( STATUS "========== OpenMD Build Information ==========")
650     message( STATUS "Current revision ........... = ${SVN_REV}")
651     message( STATUS "CMAKE_SYSTEM ............... = ${CMAKE_SYSTEM}")
652     message( STATUS "==============================================")
653     message( STATUS "CMAKE_BUILD_TYPE ........... = ${CMAKE_BUILD_TYPE}")
654     message( STATUS "CMAKE_INSTALL_PREFIX ....... = ${CMAKE_INSTALL_PREFIX}")
655 gezelter 1695 message( STATUS "Build as SINGLE_PRECISION .. = ${SINGLE_PRECISION}")
656 gezelter 1694 message( STATUS "CMAKE_CXX_COMPILER ......... = ${CMAKE_CXX_COMPILER}")
657     message( STATUS "MPI_CXX_COMPILER ........... = ${MPI_CXX_COMPILER}")
658     message( STATUS "MPI_CXX_INCLUDE_PATH ....... = ${MPI_CXX_INCLUDE_PATH}")
659     message( STATUS "MPI_CXX_LIBRARIES .......... = ${MPI_CXX_LIBRARIES}")
660 gezelter 1699 message( STATUS "OPENBABEL2_ROOT ............ = ${OPENBABEL2_ROOT}")
661 gezelter 1694 message( STATUS "OPENBABEL2_INCLUDE_DIR ..... = ${OPENBABEL2_INCLUDE_DIR}")
662     message( STATUS "OPENBABEL2_LIBRARIES ....... = ${OPENBABEL2_LIBRARIES}")
663 gezelter 1695 message( STATUS "QHULL_ROOT ................. = ${QHULL_ROOT}")
664 gezelter 1694 message( STATUS "QHULL_INCLUDE_DIR .......... = ${QHULL_INCLUDE_DIR}")
665     message( STATUS "QHULL_LIBRARIES ............ = ${QHULL_LIBRARIES}")
666 gezelter 1695 message( STATUS "ZLIB_ROOT .................. = ${ZLIB_ROOT}")
667 gezelter 1694 message( STATUS "ZLIB_INCLUDE_DIR ........... = ${ZLIB_INCLUDE_DIR}")
668     message( STATUS "ZLIB_LIBRARIES ............. = ${ZLIB_LIBRARIES}")
669 gezelter 1699 message( STATUS "FFTW3_ROOT ................. = ${FFTW3_ROOT}")
670 gezelter 1694 message( STATUS "FFTW3_INCLUDE_DIR .......... = ${FFTW3_INCLUDE_DIR}")
671     message( STATUS "FFTW3_LIBRARIES ............ = ${FFTW3_LIBRARIES}")
672 gezelter 1695 message( STATUS "PERL_EXECUTABLE ............ = ${PERL_EXECUTABLE}")
673     message( STATUS "PYTHON_EXECUTABLE .......... = ${PYTHON_EXECUTABLE}")
674 gezelter 1694 message( STATUS "DOXYGEN_EXECUTABLE ......... = ${DOXYGEN_EXECUTABLE}")
675 gezelter 1695 message( STATUS )
676 gezelter 1696 message( STATUS "To override these options, add -D{OPTION_NAME}=... to the cmake command" )
677     message( STATUS "Particularly useful defines are for:")
678     message( STATUS )
679 gezelter 1699 message( STATUS " -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} (where OpenMD will be installed)")
680     message( STATUS " -DOPENBABEL2_ROOT=/path/to/openbabel")
681     message( STATUS " -DQHULL_ROOT=/path/to/qhull")
682     message( STATUS " -DFFTW3_ROOT=/path/to/fftw3")
683 gezelter 1696 message( STATUS )
684     message( STATUS "To build and install OpenMD, enter \"make\" and \"make install\"")
685     message( STATUS )