2 # CMake project file for cluster analysis from WHAM for single-chain proteins
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
10 set(UNRES_CLUSTER_WHAM_SRC0
46 set(UNRES_CLUSTER_WHAM_PP_SRC
62 #================================================
63 # Set comipiler flags for different sourcefiles
64 #================================================
65 if (Fortran_COMPILER_NAME STREQUAL "ifort")
66 set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
67 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
68 set(FFLAGS0 "-std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
70 set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
71 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
73 #=========================================
74 # Add MPI compiler flags
75 #=========================================
77 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
80 set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
82 #=========================================
83 # Settings for GAB force field
84 #=========================================
85 if(UNRES_MD_FF STREQUAL "GAB" )
86 # set preprocesor flags
87 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
89 #=========================================
90 # Settings for E0LL2Y force field
91 #=========================================
92 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
93 # set preprocesor flags
94 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
95 endif(UNRES_MD_FF STREQUAL "GAB")
97 #=========================================
99 #=========================================
100 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST" )
102 #=========================================
103 # Compiler specific flags
104 #=========================================
105 if (Fortran_COMPILER_NAME STREQUAL "ifort")
106 # Add ifort preprocessor flags
107 set(CPPFLAGS "${CPPFLAGS} -DPGI")
108 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
109 # Add new gfortran flags
110 set(CPPFLAGS "${CPPFLAGS} -DG77")
111 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
112 # Add old gfortran flags
113 set(CPPFLAGS "${CPPFLAGS} -DG77")
114 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
117 #=========================================
118 # System specific flags
119 #=========================================
120 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
121 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
122 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
124 #=========================================
125 # Add MPI preprocessor flags
126 #=========================================
128 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
129 endif(UNRES_WITH_MPI)
132 #=========================================
133 # Apply preprocesor flags to *.F files
134 #=========================================
135 set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
138 #========================================
139 # Setting binary name
140 #========================================
141 set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe")
143 #=========================================
144 # cinfo.f stupid workaround for cmake
146 #=========================================
147 #set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
148 #add_executable(compinfo-wham-m compinfo.c)
149 #set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
151 #set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
152 #add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
153 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
154 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
155 # COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
156 # DEPENDS compinfo-wham-m )
157 #set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
159 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
163 #=========================================
164 # Set full unres CLUSTER sources
165 #=========================================
166 set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c)
170 #=========================================
172 #=========================================
173 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
174 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
176 #=========================================
178 #=========================================
181 target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
182 endif(UNRES_WITH_MPI)
184 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
186 #=========================================
188 #=========================================
190 #-- Copy all the data files from the test directory into the source directory
191 #SET(UNRES_TEST_FILES
195 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
196 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
197 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
198 # ADD_CUSTOM_COMMAND (
199 # TARGET ${UNRES_BIN}
201 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
203 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
205 #=========================================
206 # Generate data test files
207 #=========================================
209 #=========================================
211 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
215 #-----------------------------------------------------------------------------
216 #UNRES_BIN=./${UNRES_BIN}
217 #-----------------------------------------------------------------------------
218 #DD=${CMAKE_SOURCE_DIR}/PARAM
219 #export BONDPAR=$DD/bond.parm
220 #export THETPAR=$DD/thetaml.5parm
221 #export ROTPAR=$DD/scgauss.parm
222 #export TORPAR=$DD/torsion_631Gdp.parm
223 #export TORDPAR=$DD/torsion_double_631Gdp.parm
224 #export ELEPAR=$DD/electr_631Gdp.parm
225 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
226 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
227 #export SCPPAR=$DD/scp.parm
228 #export SCCORPAR=$DD/rotcorr_AM1.parm
229 #export PATTERN=$DD/patterns.cart
230 #-----------------------------------------------------------------------------
234 #=========================================
236 #=========================================
238 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
240 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
241 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
242 #reset_moment=1000 reset_vel=1000 MDPDB
243 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
244 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
245 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
246 #WVDWPP=0.11371 WHPB=1.00000 &
247 #CUTOFF=7.00000 WCORR4=0.00000
252 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
254 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
256 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
258 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
259 # -120.0000 -120.0000
265 #if(NOT UNRES_WITH_MPI)
267 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
269 #endif(NOT UNRES_WITH_MPI)