ctest wham & cluster src-M

diff --git a/source/cluster/wham/src-M/CMakeLists.txt b/source/cluster/wham/src-M/CMakeLists.txt
index 3666e84..f41af65 100644 (file)
--- a/source/cluster/wham/src-M/CMakeLists.txt
+++ b/source/cluster/wham/src-M/CMakeLists.txt
@@ -252,21 +252,22 @@ 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.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 BONDPAR=$DD/bond_AM1_ext_dum.parm
+export THETPAR=$DD/theta_abinitio_old_ext.parm
+export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
+export TORPAR=$DD/torsion_631Gdp_old_ext.parm
+export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
+export ELEPAR=$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 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=$DD/contact.3.parm
+export SIDEP=$DD/contact_ext.3.parm
 export SCRATCHDIR=.
 #-----------------------------------------------------------------------------
 echo CTEST_FULL_OUTPUT
@@ -298,5 +299,5 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 
 
 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 )
+    add_test(NAME CLUSTER_WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 2 )
 endif(UNRES_MD_FF STREQUAL "E0LL2Y")

diff --git a/source/wham/src-M/CMakeLists.txt b/source/wham/src-M/CMakeLists.txt
index 583c571..8e71493 100644 (file)
--- a/source/wham/src-M/CMakeLists.txt
+++ b/source/wham/src-M/CMakeLists.txt
@@ -279,21 +279,22 @@ export PREFIX=$1
 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 #-----------------------------------------------------------------------------
 DD=${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=$DD/scgauss.parm
+export BONDPAR=$DD/bond_AM1_ext_dum.parm
+export THETPAR=$DD/theta_abinitio_old_ext.parm
+export ROTPAR=$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 ELEPAR=$DD/electr_631Gdp_ext.parm
+export SIDEPAR=$DD/scinter_GB_ext_lip.parm
+export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
+export SCPPAR=$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.3.parm
+export SIDEP=$DD/contact_ext.3.parm
 export SCRATCHDIR=.
 #-----------------------------------------------------------------------------
 echo CTEST_FULL_OUTPUT
@@ -325,5 +326,5 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 
 
 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 )
+    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")