ctest cluster wham dfa

diff --git a/ctest/dfa/cluster_wham_check.sh b/ctest/dfa/cluster_wham_check.sh
old mode 100644 (file)
new mode 100755 (executable)

diff --git a/ctest/dfa/dfa_clust.inp b/ctest/dfa/dfa_clust.inp
index c5d3f91..09206df 100644 (file)
--- a/ctest/dfa/dfa_clust.inp
+++ b/ctest/dfa/dfa_clust.inp
@@ -1,5 +1,5 @@
 clustering
-nres=77  n_ene=18 ncut=1                pdbref rescale=2 PRINT_CART PDBOUT=1   &
+nres=77  n_ene=18 ncut=0                pdbref rescale=2 PRINT_CART PDBOUT=1   &
 iopt=1 temper=280 one_letter CONSTR_HOMOL=8
 WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954              &
 WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
@@ -19,3 +19,4 @@ model05.pdb
 model06.pdb
 model07.pdb
 model08.pdb
+model01.pdb

diff --git a/source/cluster/wham/src-M-SAXS-homology/CMakeLists.txt b/source/cluster/wham/src-M-SAXS-homology/CMakeLists.txt
index a021b68..d475717 100644 (file)
--- a/source/cluster/wham/src-M-SAXS-homology/CMakeLists.txt
+++ b/source/cluster/wham/src-M-SAXS-homology/CMakeLists.txt
@@ -342,24 +342,25 @@ export PDB=CART
 export COORD=CX
 export PRINTCOOR=PRINT_PDB
 #-----------------------------------------------------------------------------
-CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_BIN}
+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