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
45 set(UNRES_CLUSTER_WHAM_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${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
66 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
67 set(FFLAGS0 "-std=legacy -I. -I${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_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
77 #=========================================
78 # Settings for GAB force field
79 #=========================================
80 if(UNRES_MD_FF STREQUAL "GAB" )
81 # set preprocesor flags
82 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
84 #=========================================
85 # Settings for E0LL2Y force field
86 #=========================================
87 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
88 # set preprocesor flags
89 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
90 endif(UNRES_MD_FF STREQUAL "GAB")
92 #=========================================
94 #=========================================
95 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST" )
97 #=========================================
98 # Compiler specific flags
99 #=========================================
100 if (Fortran_COMPILER_NAME STREQUAL "ifort")
101 # Add ifort preprocessor flags
102 set(CPPFLAGS "${CPPFLAGS} -DPGI")
103 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
104 # Add new gfortran flags
105 set(CPPFLAGS "${CPPFLAGS} -DG77")
106 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
107 # Add old gfortran flags
108 set(CPPFLAGS "${CPPFLAGS} -DG77")
109 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
112 #=========================================
113 # System specific flags
114 #=========================================
115 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
116 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
117 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
119 #=========================================
120 # Add MPI preprocessor flags
121 #=========================================
123 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
124 endif(UNRES_WITH_MPI)
127 #=========================================
128 # Apply preprocesor flags to *.F files
129 #=========================================
130 set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
133 #========================================
134 # Setting binary name
135 #========================================
136 set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe")
138 #=========================================
139 # cinfo.f stupid workaround for cmake
141 #=========================================
142 #set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
143 #add_executable(compinfo-wham-m compinfo.c)
144 #set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
146 #set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
147 #add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
148 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
149 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
150 # COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
151 # DEPENDS compinfo-wham-m )
152 #set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
154 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
158 #=========================================
159 # Set full unres CLUSTER sources
160 #=========================================
161 set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c)
165 #=========================================
167 #=========================================
168 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
169 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
171 #=========================================
173 #=========================================
174 # link MPI library (libmpich.a)
176 target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPIF_LIBRARIES} )
177 endif(UNRES_WITH_MPI)
179 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
181 #=========================================
183 #=========================================
185 #-- Copy all the data files from the test directory into the source directory
186 #SET(UNRES_TEST_FILES
190 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
191 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
192 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
193 # ADD_CUSTOM_COMMAND (
194 # TARGET ${UNRES_BIN}
196 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
198 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
200 #=========================================
201 # Generate data test files
202 #=========================================
204 #=========================================
206 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
210 #-----------------------------------------------------------------------------
211 #UNRES_BIN=./${UNRES_BIN}
212 #-----------------------------------------------------------------------------
213 #DD=${CMAKE_SOURCE_DIR}/PARAM
214 #export BONDPAR=$DD/bond.parm
215 #export THETPAR=$DD/thetaml.5parm
216 #export ROTPAR=$DD/scgauss.parm
217 #export TORPAR=$DD/torsion_631Gdp.parm
218 #export TORDPAR=$DD/torsion_double_631Gdp.parm
219 #export ELEPAR=$DD/electr_631Gdp.parm
220 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
221 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
222 #export SCPPAR=$DD/scp.parm
223 #export SCCORPAR=$DD/rotcorr_AM1.parm
224 #export PATTERN=$DD/patterns.cart
225 #-----------------------------------------------------------------------------
229 #=========================================
231 #=========================================
233 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
235 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
236 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
237 #reset_moment=1000 reset_vel=1000 MDPDB
238 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
239 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
240 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
241 #WVDWPP=0.11371 WHPB=1.00000 &
242 #CUTOFF=7.00000 WCORR4=0.00000
247 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
249 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
251 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
253 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
254 # -120.0000 -120.0000
260 #if(NOT UNRES_WITH_MPI)
262 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
264 #endif(NOT UNRES_WITH_MPI)