| [a0bcf1] | 1 | # -*- Autoconf -*-
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| 2 | # Process this file with autoconf to produce a configure script.
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| 3 |
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| 4 | AC_PREREQ(2.59)
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| 5 | AC_INIT(PCP_Utilities, 1.0, heber@ins.uni-bonn.de)
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| [02bc3c] | 6 | AC_CONFIG_SRCDIR([src/CreateGaAs.c])
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| [a0bcf1] | 7 | AC_CONFIG_HEADER([config.h])
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| 8 |
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| 9 | AM_INIT_AUTOMAKE
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| 10 |
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| 11 | # Checks for programs.
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| 12 | AC_PROG_CC
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| [02bc3c] | 13 | AC_PROG_CXX
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| [e9c14d] | 14 | AC_PATH_PROG([PERL],[perl])
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| [e1a46d] | 15 | AC_PATH_PROG([PYTHON],[python])
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| [dc89d1] | 16 | AC_PATH_PROG([SHELL],[sh])
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| [02bc3c] | 17 | AC_PROG_AWK
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| [a0bcf1] | 18 | AM_MISSING_PROG([DOXYGEN], [doxygen])
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| 19 |
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| 20 | # Checks for header files.
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| 21 | AC_HEADER_STDC
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| 22 | AC_CHECK_HEADERS([stdlib.h string.h])
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| 23 |
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| 24 | # Checks for typedefs, structures, and compiler characteristics.
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| 25 | AC_C_CONST
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| 26 | AC_TYPE_SIZE_T
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| 27 |
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| 28 | # Checks for library functions.
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| 29 | AC_FUNC_MALLOC
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| 30 | AC_FUNC_REALLOC
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| [02bc3c] | 31 | AC_CHECK_LIB(m, sqrt, ,AC_MSG_ERROR([compatible libc math library not found]))
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| [71dc4e] | 32 | # check for GNU Scientific Library
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| [ec4e84] | 33 | AC_CHECK_HEADERS([gsl/gsl_blas.h])
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| 34 | AC_SEARCH_LIBS(dnrm2, goto blas cblas gslblas gslcblas)
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| 35 | AC_CHECK_LIB(gsl, main, [],
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| 36 | [AC_SEARCH_LIBS(cblas_dnrm2, blas cblas gslblas gslcblas)])
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| 37 | AC_CHECK_LIB(gsl, gsl_blas_dnrm2, , [AC_MSG_ERROR(["No working BLAS found for GSL, stopping."])])
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| [b5279f0] | 38 |
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| [ec4e84] | 39 | #AC_MSG_NOTICE(["CFLAGS: $CFLAGS, CXXFLAGS: $CXXFLAGS, LDFLAGS: $LDFLAGS, CC: $CC, CXX:, $CXX, MPICC: $MPICC, MPILIBS: $MPILIBS, LIBS: $LIBS"])
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| [02bc3c] | 40 |
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| [b5279f0] | 41 | # test suite
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| 42 | AC_CONFIG_TESTDIR(tests)
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| 43 | AC_CONFIG_FILES([tests/atlocal tests/Makefile])
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| [dac5c5] | 44 | AC_CONFIG_FILES([tests/NanoCreator], [chmod +x tests/NanoCreator])
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| [b5279f0] | 45 |
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| [a0bcf1] | 46 | AC_CHECK_FUNCS([pow sqrt strchr strrchr strstr])
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| [02bc3c] | 47 | AC_CONFIG_FILES([Makefile doc/Makefile src/Makefile])
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| [e1a46d] | 48 | AC_CONFIG_FILES([src/AnalysePASFromEllipsoids.py \
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| 49 | src/AnalyseStressResults.py
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| 50 | src/Animate.py \
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| 51 | src/AnimateStereo.py \
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| 52 | src/CalculateDensity.py \
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| 53 | src/CalculatePairCorrelation.py \
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| 54 | src/CalculateSurfaceOfCluster.py \
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| 55 | src/CalculateXRayFromPDBstep.py \
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| 56 | src/CreateNeighboursForTIP3.py \
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| 57 | src/convertHessianMPQC2PCP.py \
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| 58 | src/convertMPQCout2pcp.py \
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| 59 | src/convertPCP2MPQC.py \
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| 60 | src/convertXDataToXYData.py \
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| 61 | src/CreateAllVspeShapes.py \
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| 62 | src/CreateVspeShapes.py \
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| 63 | src/CutBlockFromPDB.py \
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| 64 | src/FindInnerPointsinBB.py \
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| 65 | src/FindNonTriplesTIP3.py \
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| 66 | src/GetBondedPairs.py \
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| 67 | src/GetBondsFromPDB.py \
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| 68 | src/GetIDsOfBorderAtoms.py \
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| 69 | src/LinearlyInterpolateBetweenPCPConfigs.py \
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| 70 | src/OutputRaster3DHeader.py \
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| 71 | src/PairCorrelationTIP3toResiduum.py \
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| 72 | src/PairCorrelationToCluster.py \
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| 73 | src/PairCorrelationToClusterSurface.py \
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| 74 | src/PrepareStoneWalesDefects.py \
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| 75 | src/ReduceDBondFiletoSubset.py \
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| 76 | src/ReMapDBondFileFromXYZ.py \
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| 77 | src/ReMapDBondFile.py \
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| 78 | src/RemoveConvexPart.py \
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| 79 | src/RemoveRandomAtoms.py \
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| 80 | src/RestorePDBfromGrape.py \
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| 81 | src/ShiftPeriodic.py \
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| 82 | ])
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| 83 | AC_CONFIG_FILES([src/Nanotubes.pl \
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| 84 | src/ReSequenceDX.pl \
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| 85 | src/BOSSMatcher.pl \
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| 86 | ])
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| 87 | AC_CONFIG_FILES([src/average_result.sh \
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| 88 | src/AdaptiveANOVA.sh \
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| 89 | src/CalculateDensityfromConfig.sh \
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| 90 | src/CalculateMass.sh \
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| 91 | src/CreateFromXYZ.sh \
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| 92 | src/config2xyz.sh \
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| 93 | src/convert2old.sh \
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| 94 | src/convertpdb.sh \
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| 95 | src/dynamicANOVA.sh \
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| 96 | src/gather_all_results.sh \
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| 97 | src/gather_averaged_results.sh \
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| 98 | src/gather_result.sh \
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| 99 | src/grep_shielding.sh \
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| 100 | src/meas2pdb.sh \
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| 101 | src/SortByRings.sh])
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| [a0bcf1] | 102 | AC_OUTPUT
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| [bad406] | 103 |
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