2 # CMake project file for cluster analysis from WHAM for oligomeric proteins
5 enable_language (Fortran C)
7 #================================
8 # Set source file lists
9 #================================
10 set(UNRES_CLUSTER_WHAM_M_SRC0
46 set(UNRES_CLUSTER_WHAM_M_PP_SRC
61 #================================================
62 # Set comipiler flags for different sourcefiles
63 #================================================
64 if (Fortran_COMPILER_NAME STREQUAL "ifort")
65 set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
66 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
67 set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
68 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
70 # Add MPI compiler flags
72 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
75 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
77 set(CPPFLAGS "PROCOR -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
79 if (Fortran_COMPILER_NAME STREQUAL "ifort")
80 # Add ifort preprocessor flags
81 set(CPPFLAGS "${CPPFLAGS} -DPGI")
82 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
83 # Add new gfortran flags
84 set(CPPFLAGS "${CPPFLAGS} -DG77")
85 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
86 # Add old gfortran flags
87 set(CPPFLAGS "${CPPFLAGS} -DG77")
88 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
91 #=========================================
92 # System specific flags
93 #=========================================
94 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
95 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
96 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
98 #=========================================
99 # Add MPI preprocessor flags
100 #=========================================
102 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
103 endif(UNRES_WITH_MPI)
106 #=========================================
107 # Apply preprocesor flags to *.F files
108 #=========================================
109 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
111 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
113 #========================================
114 # Setting binary name
115 #========================================
116 set(UNRES_CLUSTER_WHAM_M_BIN "unres_clustMD.exe")
118 #=========================================
119 # cinfo.f stupid workaround for cmake
121 #=========================================
122 #set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
123 #add_executable(compinfo-wham-m compinfo.c)
124 #set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
126 #set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
127 #add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
128 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
129 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
130 # COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
131 # DEPENDS compinfo-wham-m )
132 #set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
134 #=========================================
135 # Set full unres CLUSTER sources
136 #=========================================
137 set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} proc_proc.c)
139 #=========================================
141 #=========================================
142 add_executable(UNRES_CLUSTER_WHAM_M_BIN ${UNRES_CLUSTER_WHAM_M_SRCS} )
143 set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_M_BIN})
145 #=========================================
147 #=========================================
148 # link MPI library (libmpich.a)
150 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPIF_LIBRARIES} )
151 endif(UNRES_WITH_MPI)
153 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf )
155 #=========================================
157 #=========================================
159 #-- Copy all the data files from the test directory into the source directory
160 #SET(UNRES_TEST_FILES
164 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
165 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
166 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
167 # ADD_CUSTOM_COMMAND (
168 # TARGET ${UNRES_BIN}
170 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
172 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
174 #=========================================
175 # Generate data test files
176 #=========================================
178 #=========================================
180 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
184 #-----------------------------------------------------------------------------
185 #UNRES_BIN=./${UNRES_BIN}
186 #-----------------------------------------------------------------------------
187 #DD=${CMAKE_SOURCE_DIR}/PARAM
188 #export BONDPAR=$DD/bond.parm
189 #export THETPAR=$DD/thetaml.5parm
190 #export ROTPAR=$DD/scgauss.parm
191 #export TORPAR=$DD/torsion_631Gdp.parm
192 #export TORDPAR=$DD/torsion_double_631Gdp.parm
193 #export ELEPAR=$DD/electr_631Gdp.parm
194 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
195 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
196 #export SCPPAR=$DD/scp.parm
197 #export SCCORPAR=$DD/rotcorr_AM1.parm
198 #export PATTERN=$DD/patterns.cart
199 #-----------------------------------------------------------------------------
203 #=========================================
205 #=========================================
207 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
209 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
210 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
211 #reset_moment=1000 reset_vel=1000 MDPDB
212 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
213 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
214 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
215 #WVDWPP=0.11371 WHPB=1.00000 &
216 #CUTOFF=7.00000 WCORR4=0.00000
221 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
223 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
225 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
227 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
228 # -120.0000 -120.0000
234 #if(NOT UNRES_WITH_MPI)
236 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
238 #endif(NOT UNRES_WITH_MPI)