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
44 set(UNRES_CLUSTER_WHAM_PP_SRC
59 #================================================
60 # Set comipiler flags for different sourcefiles
61 #================================================
62 if (Fortran_COMPILER_NAME STREQUAL "ifort")
63 set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
64 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
65 set(FFLAGS0 "-std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
66 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
68 # Add MPI compiler flags
70 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
73 set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
75 #=========================================
76 # Settings for GAB force field
77 #=========================================
78 if(UNRES_MD_FF STREQUAL "GAB" )
79 # set preprocesor flags
80 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
82 #=========================================
83 # Settings for E0LL2Y force field
84 #=========================================
85 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
86 # set preprocesor flags
87 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
88 endif(UNRES_MD_FF STREQUAL "GAB")
90 #=========================================
92 #=========================================
93 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN" )
95 #=========================================
96 # Compiler specific flags
97 #=========================================
98 if (Fortran_COMPILER_NAME STREQUAL "ifort")
99 # Add ifort preprocessor flags
100 set(CPPFLAGS "${CPPFLAGS} -DPGI")
101 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
102 # Add new gfortran flags
103 set(CPPFLAGS "${CPPFLAGS} -DG77")
104 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
105 # Add old gfortran flags
106 set(CPPFLAGS "${CPPFLAGS} -DG77")
107 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
110 #=========================================
111 # System specific flags
112 #=========================================
113 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
114 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
115 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
117 #=========================================
118 # Add MPI preprocessor flags
119 #=========================================
121 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
122 endif(UNRES_WITH_MPI)
125 #=========================================
126 # Apply preprocesor flags to *.F files
127 #=========================================
128 set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
131 #========================================
132 # Setting binary name
133 #========================================
134 set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe")
136 #=========================================
137 # cinfo.f stupid workaround for cmake
139 #=========================================
140 #set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
141 #add_executable(compinfo-wham-m compinfo.c)
142 #set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
144 #set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
145 #add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
146 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
147 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
148 # COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
149 # DEPENDS compinfo-wham-m )
150 #set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
152 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
156 #=========================================
157 # Set full unres CLUSTER sources
158 #=========================================
159 set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c)
163 #=========================================
165 #=========================================
166 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
167 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
169 #=========================================
171 #=========================================
172 # link MPI library (libmpich.a)
174 target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPIF_LIBRARIES} )
175 endif(UNRES_WITH_MPI)
177 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
179 #=========================================
181 #=========================================
183 #-- Copy all the data files from the test directory into the source directory
184 #SET(UNRES_TEST_FILES
188 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
189 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
190 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
191 # ADD_CUSTOM_COMMAND (
192 # TARGET ${UNRES_BIN}
194 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
196 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
198 #=========================================
199 # Generate data test files
200 #=========================================
202 #=========================================
204 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
208 #-----------------------------------------------------------------------------
209 #UNRES_BIN=./${UNRES_BIN}
210 #-----------------------------------------------------------------------------
211 #DD=${CMAKE_SOURCE_DIR}/PARAM
212 #export BONDPAR=$DD/bond.parm
213 #export THETPAR=$DD/thetaml.5parm
214 #export ROTPAR=$DD/scgauss.parm
215 #export TORPAR=$DD/torsion_631Gdp.parm
216 #export TORDPAR=$DD/torsion_double_631Gdp.parm
217 #export ELEPAR=$DD/electr_631Gdp.parm
218 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
219 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
220 #export SCPPAR=$DD/scp.parm
221 #export SCCORPAR=$DD/rotcorr_AM1.parm
222 #export PATTERN=$DD/patterns.cart
223 #-----------------------------------------------------------------------------
227 #=========================================
229 #=========================================
231 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
233 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
234 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
235 #reset_moment=1000 reset_vel=1000 MDPDB
236 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
237 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
238 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
239 #WVDWPP=0.11371 WHPB=1.00000 &
240 #CUTOFF=7.00000 WCORR4=0.00000
245 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
247 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
249 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
251 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
252 # -120.0000 -120.0000
258 #if(NOT UNRES_WITH_MPI)
260 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
262 #endif(NOT UNRES_WITH_MPI)