#================================================
-# Set comipiler flags for different sourcefiles
+# Set compiler flags for different sourcefiles
#================================================
if (Fortran_COMPILER_NAME STREQUAL "ifort")
set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
#=========================================
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
+ set(CPPFLAGS "PROCOR -DSPLITELE " )
elseif(UNRES_MD_FF STREQUAL "4P")
set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "NEWCORR")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
endif(UNRES_MD_FF STREQUAL "GAB")
#=========================================
# Additional flags
#=========================================
-set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN")
+set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM")
if(UNRES_DFA)
set(CPPFLAGS "${CPPFLAGS} -DDFA")
set (mpiexec "mpiexec")
endif()
+if(UNRES_MD_FF STREQUAL "E0LL2Y")
FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
"#!/bin/sh
export POT=GB
${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
./wham_check.sh $1
")
+endif(UNRES_MD_FF STREQUAL "E0LL2Y")
-#
-# File permissions workaround
-#
-FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
- DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
- FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
-)
-
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
- DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
- FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
-)
-
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
- DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
-
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
- DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
-
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
- DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
-
-if(UNRES_DFA)
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
- DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
-
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y_dfa.sh
+if(UNRES_MD_FF STREQUAL "NEWCORR")
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
"#!/bin/sh
export POT=GB
-export INPUT=$1
-export INTIN=dfa_wham
-export OUTPUT=dfa_clust
-export PDB=CART
-export COORD=CX
-export PRINTCOOR=PRINT_PDB
+export PREFIX=$1
#-----------------------------------------------------------------------------
-WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${WHAM_M_BIN}
+WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
export BONDPAR=$DD/bond_AM1_ext_dum.parm
-export THETPAR=$DD/theta_abinitio_old_ext.parm
+export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
-export TORPAR=$DD/torsion_631Gdp_old_ext.parm
-export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
+export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
+export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
export ELEPAR=$DD/electr_631Gdp_ext.parm
export SIDEPAR=$DD/scinter_GB_ext_lip.parm
-export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
+export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
export SCPPAR=$DD/scp_ext.parm
export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
export THETPARPDB=$DD/thetaml_ext.5parm
#-----------------------------------------------------------------------------
echo CTEST_FULL_OUTPUT
${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
-./cluster_wham_check.sh $1
+./wham_check.sh $1
")
+endif(UNRES_MD_FF STREQUAL "NEWCORR")
-FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y_dfa.sh
- DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+
+#
+# File permissions workaround
+#
+FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
)
-endif()
+if(UNRES_MD_FF STREQUAL "E0LL2Y")
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+ )
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
-if(UNRES_MD_FF STREQUAL "E0LL2Y")
- add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
- if(UNRES_DFA)
- add_test(NAME WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y_dfa.sh dfa_wham 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
- endif()
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+ if(UNRES_DFA)
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+ FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+ )
+
+ add_test(NAME WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y_dfa.sh dfa_wham 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+ endif(UNRES_DFA)
+
+ add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
endif(UNRES_MD_FF STREQUAL "E0LL2Y")
+
+if(UNRES_MD_FF STREQUAL "NEWCORR")
+
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/wham_check.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+ )
+
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd_MD000.cx
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+ if(UNRES_DFA)
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+ FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+ )
+
+ add_test(NAME WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y.sh dfa_wham 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+ endif(UNRES_DFA)
+
+ add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
+
+endif(UNRES_MD_FF STREQUAL "NEWCORR")