-SEED=-3059743 n_ene=26 isampl=1 nparmset=1 nq=1 einicheck=1 &
+SEED=-3059743 isampl=1 nparmset=1 nq=1 einicheck=1 &
rescale=2 ensembles=0 cxfile delta=0.02 nslice=1 CONSTR_HOMOL=8
WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0 &
nres=77 one_letter
fi
error=0
-max=`awk '{print $1,$7*1}' $file | sort -n -k 2 | awk 'END{print $1}'`
+max=`awk '{printf "%s %10.4f \n",$1,$7*1}' $file | sort -n -k 2 | awk 'END{print $1}'`
echo 'T of max Cv(T) ' $max
rms=`awk '{if ($1<260) {a=a+$5;n++}}END{print a/n}' $file`
echo 'average rms for T<260 ' $rms
#=========================================
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
+ set(CPPFLAGS "PROCOR -DSPLITELE " )
elseif(UNRES_MD_FF STREQUAL "4P")
set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
#=========================================
# Additional flags
#=========================================
-set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN")
+set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM")
if(UNRES_DFA)
set(CPPFLAGS "${CPPFLAGS} -DDFA")
FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/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
+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
#-----------------------------------------------------------------------------
echo CTEST_FULL_OUTPUT
${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
-./cluster_wham_check.sh $1
+./wham_check.sh $1
")
FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y_dfa.sh