X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fxdrfpdb%2Fsrc%2FCMakeLists.txt;fp=source%2Fxdrfpdb%2Fsrc%2FCMakeLists.txt;h=962d7faa443e839e9cd01f00cea955176d2f123d;hb=fa1db3888c80d6b1ceb7c21f466415e299c45233;hp=0000000000000000000000000000000000000000;hpb=0fcfcdb0d41d3ff88aadc59c6dbc2448c9c8fd4f;p=unres.git diff --git a/source/xdrfpdb/src/CMakeLists.txt b/source/xdrfpdb/src/CMakeLists.txt new file mode 100644 index 0000000..962d7fa --- /dev/null +++ b/source/xdrfpdb/src/CMakeLists.txt @@ -0,0 +1,117 @@ +# Set of programs to convert UNRES xdrf format (compressed Cartesian coordinates) to PDF +# or raw-Cartesian format (*.x) or to extract backbone angular coordinates (*.ang) +# The pdb files can be constructed from canonical or MREMD trajectories. +# +# The xdrf library is required +# +# Programs +# +# xdrf2pdb : converts a single cx trajectory file to PDB format +# xdrf2x : converts a single cx trajectory file to raw-coordinate (x) format +# xdrf2ang : extracts backbone angles from a cx trajectory file +# xdrf2pdb-m : converts a selected trajectory of a MREMD run dumpend into a cx file to PDB format +# +# xdrf2pdb1 : converts conformation(s) selected from a wham post-processing run into PDB format +# xdrf2x1 : converts conformation(s) selected from a wham post-processing run into raw (x) format. +# +# 9/23/2010 A. Liwo +# +# CMake file by D. Jagieła +# + +set(UNRES_XDRF_XDRF2PDB_SRC + xdrf2pdb.F + geomout.F + misc.f + rescode.f + nazwy.f +) + +set(UNRES_XDRF_XDRF2PDB-M_SRC + xdrf2pdb-m.F + geomout.F + misc.f + rescode.f + nazwy.f +) + + +set(UNRES_XDRF_XDRF2X_SRC + xdrf2x.F +) + + +set(UNRES_XDRF_XDRF2XANG_SRC + xdrf2ang.f + misc.f + rescode.f + nazwy.f + intcor.f + arcos.f +) + +set(UNRES_XDRF_PP_SRC + geomout.F + xdrf2pdb.F + xdrf2pdb-m.F + xdrf2x.F +) + +set(CPPFLAGS "PROCOR -DUNRES -DSPLITELE -DNEWUNRES" ) + +#========================================= +# System specific flags +#========================================= +if(${CMAKE_SYSTEM_NAME} MATCHES "Linux") + set(CPPFLAGS "${CPPFLAGS} -DLINUX") +endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux") + +# Apply preprocesor flags to *.F files +set_property(SOURCE ${UNRES_XDRF_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) + + +#========================================= +# Build the binaries +#========================================= +add_executable(xdrf2pdb ${UNRES_XDRF_XDRF2PDB_SRC} ) +target_link_libraries( xdrf2pdb xdrf ) + +add_executable(xdrf2pdb-m ${UNRES_XDRF_XDRF2PDB-M_SRC} ) +target_link_libraries( xdrf2pdb-m xdrf ) + +add_executable(xdrf2x ${UNRES_XDRF_XDRF2X_SRC} ) +target_link_libraries( xdrf2x xdrf ) + +add_executable(xdrf2ang ${UNRES_XDRF_XDRF2XANG_SRC} ) +target_link_libraries( xdrf2ang xdrf ) + + +#========================================= +# TESTS +#========================================= + + +# Create files needed for tests + +file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10one.seq +"XAAAAAAAAAAX" +) + +file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10three.seq +"D Ala Ala Ala Ala Ala Ala Ala Ala Ala Ala D " +) + +file( COPY ${CMAKE_SOURCE_DIR}/ctest/ala10MD.cx + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + + +# Test xdrf2pdb +add_test(NAME XDRF2PDB-one COMMAND xdrf2pdb one ala10one.seq ala10MD.cx ) +add_test(NAME XDRF2PDB-three COMMAND xdrf2pdb three ala10three.seq ala10MD.cx ) + +# Test xdrf2ang +add_test(NAME XDRF2ANG-one COMMAND xdrf2ang one ala10one.seq ala10MD.cx ) +add_test(NAME XDRF2ANG-three COMMAND xdrf2ang three ala10three.seq ala10MD.cx ) + + +