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ctest newcorr & dfa
[unres.git] / source / cluster / wham / src-M-SAXS-homology / CMakeLists.txt
diff --git a/source/cluster/wham/src-M-SAXS-homology/CMakeLists.txt b/source/cluster/wham/src-M-SAXS-homology/CMakeLists.txt
index a021b68..a4ed28a 100644 (file)
--- a/source/cluster/wham/src-M-SAXS-homology/CMakeLists.txt
+++ b/source/cluster/wham/src-M-SAXS-homology/CMakeLists.txt
@@ -269,13 +269,13 @@ install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/clu
    set (mpiexec "mpiexec")
   endif()
 
-
+if(UNRES_MD_FF STREQUAL "E0LL2Y")
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 "#!/bin/sh
 export POT=GB
 export INPUT=$1
-export INTIN=1L2Y_wham
-export OUTPUT=1L2Y_clust
+export INTIN=$2
+export OUTPUT=$3
 export PDB=CART
 export COORD=CX
 export PRINTCOOR=PRINT_PDB
@@ -302,9 +302,48 @@ export SIDEP=$DD/contact_ext.3.parm
 export SCRATCHDIR=.
 #-----------------------------------------------------------------------------
 echo CTEST_FULL_OUTPUT
-${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN 
+${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN  | uniq
+./cluster_wham_check.sh $1 
+")
+endif(UNRES_MD_FF STREQUAL "E0LL2Y")
+
+if(UNRES_MD_FF STREQUAL "NEWCORR")
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export INPUT=$1
+export INTIN=$2
+export OUTPUT=$3
+export PDB=CART
+export COORD=CX
+export PRINTCOOR=PRINT_PDB
+#-----------------------------------------------------------------------------
+CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1_ext_dum.parm
+export THETPAR=$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_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.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=$DD/thetaml_ext.5parm
+export ROTPARPDB=$DD/scgauss_ext.parm
+export PATTERN=$DD/patterns.cart
+export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
+export CONTFUNC=GB
+export SIDEP=$DD/contact_ext.3.parm
+export SCRATCHDIR=.
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN  | uniq
 ./cluster_wham_check.sh $1 
 ")
+endif(UNRES_MD_FF STREQUAL "NEWCORR")
 
 #
 # File permissions workaround
@@ -314,72 +353,65 @@ FILE(     COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 )
 
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+if(UNRES_MD_FF STREQUAL "E0LL2Y")
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_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_clust.inp
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
-        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+ add_test(NAME CLUSTER_WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 1L2Y_wham 1L2Y_clust 2 )
 
-if(UNRES_DFA)
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
+ if(UNRES_DFA)
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y_dfa.sh
-"#!/bin/sh
-export POT=GB
-export INPUT=$1
-export INTIN=dfa_wham
-export OUTPUT=dfa_clust
-export PDB=CART
-export COORD=CX
-export PRINTCOOR=PRINT_PDB
-#-----------------------------------------------------------------------------
-CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_BIN}
-#-----------------------------------------------------------------------------
-DD=${CMAKE_SOURCE_DIR}/PARAM
-export BONDPAR=$DD/bond_AM1.parm
-export THETPAR=$DD/theta_abinitio.parm
-export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
-export TORPAR=$DD/torsion_631Gdp.parm
-export TORDPAR=$DD/torsion_double_631Gdp.parm
-export ELEPAR=$DD/electr_631Gdp.parm
-export SIDEPAR=$DD/scinter_$POT.parm
-export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
-export SCPPAR=$DD/scp.parm
-export SCCORPAR=$DD/sccor_am1_pawel.dat
-export THETPARPDB=$DD/thetaml.5parm
-export ROTPARPDB=$DD/scgauss.parm
-export PATTERN=$DD/patterns.cart
-export CONTFUNC=GB
-export SIDEP=$DD/contact.3.parm
-export SCRATCHDIR=.
-#-----------------------------------------------------------------------------
-echo CTEST_FULL_OUTPUT
-${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN 
-./cluster_wham_check.sh $1 
-")
-
-FILE(  COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y_dfa.sh 
+  FILE(        COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_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 CLUSTER_WHAM_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/cluster_wham_mpi_E0LL2Y.sh dfa_clust dfa_wham dfa_clust 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 
-endif()
+ endif(UNRES_DFA)
+endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
+if(UNRES_MD_FF STREQUAL "NEWCORR")
 
-if(UNRES_MD_FF STREQUAL "E0LL2Y")
-    add_test(NAME CLUSTER_WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 2 )
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/cluster_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_clust.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.cx
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+  add_test(NAME CLUSTER_WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 1L2Y_wham 1L2Y_clust 2 )
   if(UNRES_DFA)
-      add_test(NAME CLUSTER_WHAM_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/cluster_wham_mpi_E0LL2Y_dfa.sh dfa_clust 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
-  endif()
-endif(UNRES_MD_FF STREQUAL "E0LL2Y")
+
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
+
+  FILE(        COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_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 CLUSTER_WHAM_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/cluster_wham_mpi_E0LL2Y.sh dfa_clust dfa_wham dfa_clust 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+  endif(UNRES_DFA)
+endif(UNRES_MD_FF STREQUAL "NEWCORR")
 
UNRESPACK 3.x