2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
10 set(UNRES_CSA_SRC0 unres_csa.F arcos.f cartprint.f chainbuild.F convert.f
11 initialize_p.F matmult.f parmread.F gen_rand_conf.F
12 printmat.f pinorm.f randgens.f rescode.f intcor.f timing.F
13 misc.f intlocal.f cartder.F checkder_p.F econstr_local.F
14 minimize_p.F sumsld.f cored.f rmdd.f readpdb.F
17 MP.F prng_32.F banach.f rmsd.F elecont.f sc_move.F
18 local_move.f intcartderiv.F
19 int_to_cart.f test.F )
21 set(UNRES_CSA_SRC3 energy_p_new_barrier.F gradient_p.F )
23 set(UNRES_CSA_PP_SRC cartder.F chainbuild.F checkder_p.F econstr_local.F
24 energy_p_new_barrier.F gen_rand_conf.F
25 gradient_p.F initialize_p.F intcartderiv.F
26 minimize_p.F MP.F parmread.F prng_32.F q_measure1.F q_measure3.F
27 readpdb.F rmsd.F sc_move.F test.F timing.F
31 #================================================
32 # Set comipiler flags for different sourcefiles
33 #================================================
34 if (Fortran_COMPILER_NAME STREQUAL "ifort")
35 set(FFLAGS0 "-c -ip -w" )
36 set(FFLAGS1 "-c -w -g -d2 -CA -CB" )
37 set(FFLAGS2 "-c -w -g -00 ")
38 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
39 set(FFLAGS3 "-c -w -ipo " )
40 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
41 set(FFLAGS0 "-c -I. " )
42 set(FFLAGS1 "-c -g -I. " )
43 set(FFLAGS2 "-c -I. ")
44 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
45 set(FFLAGS3 "-c -I. " )
46 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
49 # Add MPI compiler flags
51 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
52 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
53 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
54 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
57 set_property(SOURCE ${UNRES_CSA_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
58 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
59 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
60 set_property(SOURCE ${UNRES_CSA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
62 #=========================================
63 # Settings for GAB force field
64 #=========================================
65 if(UNRES_FF STREQUAL "GAB" )
66 # set preprocesor flags
67 set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
69 if (Fortran_COMPILER_NAME STREQUAL "ifort")
70 # Add ifort preprocessor flags
71 set(CPPFLAGS "${CPPFLAGS} -DPGI")
72 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
74 set(CPPFLAGS "${CPPFLAGS} -DG77")
75 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
77 set(CPPFLAGS "${CPPFLAGS} -DG77")
78 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
80 #=========================================
81 # Settings for E0LL2Y force field
82 #=========================================
83 elseif(UNRES_FF STREQUAL "E0LL2Y")
84 # set preprocesor flags
85 set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" )
87 if (Fortran_COMPILER_NAME STREQUAL "ifort")
88 # Add ifort preprocessor flags
89 set(CPPFLAGS "${CPPFLAGS} -DPGI")
90 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
92 endif(UNRES_FF STREQUAL "GAB")
94 # Add MPI preprocessor flags
96 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
99 # Apply preprocesor flags to *.F files
100 set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
103 #========================================
104 # Setting binary name
105 #========================================
108 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
111 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
112 endif(UNRES_WITH_MPI)
114 #=========================================
115 # cinfo.f stupid workaround for cmake
117 #=========================================
118 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
119 add_executable(compinfo-csa compinfo.c)
120 set_target_properties(compinfo-csa PROPERTIES OUTPUT_NAME compinfo)
122 set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
123 add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
124 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
125 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
126 COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
127 DEPENDS ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f )
128 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
130 #=========================================
131 # Set full unres MD sources
132 #=========================================
133 set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${UNRES_CINFO_DIR}/cinfo.f )
137 #=========================================
139 #=========================================
140 add_executable(UNRES_BIN-CSA ${UNRES_CSA_SRCS} )
141 set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
143 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
144 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
146 #=========================================
148 #=========================================
149 # link MPI library (libmpich.a)
151 target_link_libraries( UNRES_BIN-CSA ${MPIF_LIBRARIES} )
152 endif(UNRES_WITH_MPI)
154 #target_link_libraries( ${UNRES_BIN} xdrf )
156 #=========================================
158 #=========================================
160 #-- Copy all the data files from the test directory into the source directory
161 #SET(UNRES_TEST_FILES
165 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
166 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
167 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
168 # ADD_CUSTOM_COMMAND (
169 # TARGET ${UNRES_BIN}
171 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
173 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
175 #=========================================
176 # Generate data test files
177 #=========================================
179 #=========================================
181 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
185 #-----------------------------------------------------------------------------
186 #UNRES_BIN=./${UNRES_BIN}
187 #-----------------------------------------------------------------------------
188 #DD=${CMAKE_SOURCE_DIR}/PARAM
189 #export BONDPAR=$DD/bond.parm
190 #export THETPAR=$DD/thetaml.5parm
191 #export ROTPAR=$DD/scgauss.parm
192 #export TORPAR=$DD/torsion_631Gdp.parm
193 #export TORDPAR=$DD/torsion_double_631Gdp.parm
194 #export ELEPAR=$DD/electr_631Gdp.parm
195 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
196 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
197 #export SCPPAR=$DD/scp.parm
198 #export SCCORPAR=$DD/rotcorr_AM1.parm
199 #export PATTERN=$DD/patterns.cart
200 #-----------------------------------------------------------------------------
204 #=========================================
206 #=========================================
208 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
210 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
211 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
212 #reset_moment=1000 reset_vel=1000 MDPDB
213 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
214 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
215 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
216 #WVDWPP=0.11371 WHPB=1.00000 &
217 #CUTOFF=7.00000 WCORR4=0.00000
222 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
224 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
226 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
228 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
229 # -120.0000 -120.0000
235 #if(NOT UNRES_WITH_MPI)
237 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
239 #endif(NOT UNRES_WITH_MPI)