ctest newcorr & dfa

diff --git a/ctest/dfa_newcorr/checkgrad_dfa.inp b/ctest/dfa_newcorr/checkgrad_dfa.inp
new file mode 100644 (file)
index 0000000..d643f08
--- /dev/null
+++ b/ctest/dfa_newcorr/checkgrad_dfa.inp
@@ -0,0 +1,24 @@
+dfa checkgrad cart
+SEED=-3059743 rescale_mode=2 one_letter PDBSTART timlim=2800.0                 &
+CONSTR_HOMOL=8 PDBREF REFSTR checkgrad cart delta=1.0e-4 tormode=2
+WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730              &
+WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000       &
+WCORR6=0.00000 WEL_LOC=0.036638 WTURN3=1.45110 WTURN4=0.00000 WTURN6=0.00000   &
+WSCCOR=0.00000 WVDWPP=0.33393 WHPB=1.00000 WSCP14=0.00000                      &
+WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0                                       &
+CUTOFF=7.00000 WCORR4=0.00000
+./model01.pdb
+0
+0
+HOMOL_DIST=0.50 HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0    &
+READ2SIGMA START_FROM_MODELS
+model01.pdb
+model02.pdb
+model03.pdb
+model04.pdb
+model05.pdb
+model06.pdb
+model07.pdb
+model08.pdb
+0 0 0 0
+300.0

diff --git a/ctest/dfa_newcorr/cluster_wham_check.sh b/ctest/dfa_newcorr/cluster_wham_check.sh
new file mode 100755 (executable)
index 0000000..6360bfa
--- /dev/null
+++ b/ctest/dfa_newcorr/cluster_wham_check.sh
@@ -0,0 +1,23 @@
+#!/bin/bash
+
+if [ "$1" == "dfa_clust" ]; then
+ file=dfa_wham_T280K_ave.pdb
+else
+ exit 1
+fi
+
+# Check if file exist
+if [ ! -f $file ]; then
+    echo "CRITICAL: out $file does not exist"
+    exit 2
+fi
+
+fam=`grep THERE dfa_clust_clust.out_000|awk '{print $3}'`
+grep THERE dfa_clust_clust.out_000
+grep REMARK dfa_wham*[1-9].pdb
+
+ if [ "$fam" != "5" ]; then
+  echo 'ERROR: number of families not equal 5'
+  exit 1
+ fi
+

diff --git a/ctest/dfa_newcorr/dfa_clust.inp b/ctest/dfa_newcorr/dfa_clust.inp
new file mode 100644 (file)
index 0000000..81536ad
--- /dev/null
+++ b/ctest/dfa_newcorr/dfa_clust.inp
@@ -0,0 +1,22 @@
+clustering
+nres=77  n_ene=18 ncut=0                pdbref rescale=2 PRINT_CART PDBOUT=1   &
+iopt=1 temper=280 one_letter CONSTR_HOMOL=8 tormode=2
+WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730              &
+WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000       &
+WCORR6=0.00000 WEL_LOC=0.036638 WTURN3=1.45110 WTURN4=0.00000 WTURN6=0.00000   &
+WSCCOR=0.00000 WVDWPP=0.33393 WHPB=1.00000 WSCP14=0.00000                      &
+WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0                                       &
+CUTOFF=7.00000 WCORR4=0.00000
+XRGPSNGQSVLENSVQVKETSPRRVSVDPQTGEFVVFDRTLGDVYHGHVRAWKDLTSDMQNALVRGGYVDRKGNPKX
+0
+HOMOL_DIST=0.50 HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0    &
+READ2SIGMA HOMOL_NSET=1
+model01.pdb
+model02.pdb
+model03.pdb
+model04.pdb
+model05.pdb
+model06.pdb
+model07.pdb
+model08.pdb
+model01.pdb

diff --git a/ctest/dfa_newcorr/dfa_wham.inp b/ctest/dfa_newcorr/dfa_wham.inp
new file mode 100644 (file)
index 0000000..f01ff92
--- /dev/null
+++ b/ctest/dfa_newcorr/dfa_wham.inp
@@ -0,0 +1,42 @@
+SEED=-3059743          isampl=1  nparmset=1 nq=1                 einicheck=1   &
+rescale=2 ensembles=0 cxfile delta=0.02 nslice=1 CONSTR_HOMOL=8 tormode=2
+WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0                                       &
+nres=77 one_letter
+XRGPSNGQSVLENSVQVKETSPRRVSVDPQTGEFVVFDRTLGDVYHGHVRAWKDLTSDMQNALVRGGYVDRKGNPKX
+0
+HOMOL_DIST=0.5 HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0     &
+HOMOL_NSET=1 READ2SIGMA 
+model01.pdb
+model02.pdb
+model03.pdb
+model04.pdb
+model05.pdb
+model06.pdb
+model07.pdb
+model08.pdb
+WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730              &
+WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000       &
+WCORR6=0.00000 WEL_LOC=0.036638 WTURN3=1.45110 WTURN4=0.00000 WTURN6=0.00000   &
+WSCCOR=0.00000 WVDWPP=0.33393 WHPB=1.00000 WSCP14=0.00000                      &
+WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0                                       &
+CUTOFF=7.00000 WCORR4=0.00000
+
+NT=8 replica read_iset
+NR=1  TEMP= 240.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 260.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 280.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 300.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 320.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 340.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 360.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 390.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+nfile_cx=1 rec_start=2 rec_end=200 totraj=8
+remd_dfa_MD000

diff --git a/ctest/dfa_newcorr/remd_dfa.inp b/ctest/dfa_newcorr/remd_dfa.inp
new file mode 100644 (file)
index 0000000..247633c
--- /dev/null
+++ b/ctest/dfa_newcorr/remd_dfa.inp
@@ -0,0 +1,29 @@
+T0580 small REMD simulation
+SEED=-3059743 RE rescale_mode=2 one_letter PDBSTART timlim=2800.0              &
+CONSTR_HOMOL=8 PDBREF REFSTR tormode=2
+nstep=10000     dt=0.10 ntwe=100 ntwx=100  lang=0 tbf tau_bath=1 t_bath=300    &
+damax=20.0 EDRIFTMAX=20.0 reset_moment=100 reset_vel=100  PRINT_COMPON         &
+preminim cart read_minim_par
+maxfun=100
+nrep=8 nstex=100 tlist mlist traj1file rest1file sync nsyn=100
+ 240 260 280 300 320 340 360 390
+   1   1   1   1   1   1   1   1
+WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730              &
+WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000       &
+WCORR6=0.00000 WEL_LOC=0.036638 WTURN3=1.45110 WTURN4=0.00000 WTURN6=0.00000   &
+WSCCOR=0.00000 WVDWPP=0.33393 WHPB=1.00000 WSCP14=0.00000                      &
+WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0                                       &
+CUTOFF=7.00000 WCORR4=0.00000
+./model01.pdb
+0
+0
+HOMOL_DIST=0.50 HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0    &
+READ2SIGMA START_FROM_MODELS
+model01.pdb
+model02.pdb
+model03.pdb
+model04.pdb
+model05.pdb
+model06.pdb
+model07.pdb
+model08.pdb

diff --git a/ctest/dfa_newcorr/remd_dfa_MD000.cx b/ctest/dfa_newcorr/remd_dfa_MD000.cx
new file mode 100644 (file)
index 0000000..4ac0b9c
Binary files /dev/null and b/ctest/dfa_newcorr/remd_dfa_MD000.cx differ

diff --git a/ctest/dfa_newcorr/wham_check.sh b/ctest/dfa_newcorr/wham_check.sh
new file mode 100755 (executable)
index 0000000..203ca2a
--- /dev/null
+++ b/ctest/dfa_newcorr/wham_check.sh
@@ -0,0 +1,41 @@
+#!/bin/bash
+
+if [ "$1" == "dfa_wham" ]; then
+ file=dfa_wham.thermal
+else
+ exit 1
+fi
+
+# Check if file exist
+if [ ! -f $file ]; then
+    echo "CRITICAL: out $file do not exist"
+    exit 2
+fi
+
+error=0
+max=`awk '{print $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 ' $rms
+
+ if [ `grep differs dfa_wham.out* |wc -l` != "0" ]; then
+  echo 'ERROR: energy differs remarkably from  the value read in'  
+  echo 'first 10 warnings'
+  grep differs dfa_wham.out*|head -10
+  error=1
+ fi
+
+ if [ `echo "a=$max-242;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+  echo 'ERROR wrong T max of Cv(T) by more than 10 K'
+  error=1
+ fi
+
+# if [ `echo "a=$rms-3.0;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
+#  echo 'ERROR wrong average rms for T<260 by more than 0.2'
+#  error=1
+# fi
+
+ if [ "$error" != "0" ];then
+   exit 1
+ fi
+ 
\ No newline at end of file

diff --git a/ctest/newcorr/1L2Y_remd_MD000.cx b/ctest/newcorr/1L2Y_remd_MD000.cx
new file mode 100644 (file)
index 0000000..6c99c46
Binary files /dev/null and b/ctest/newcorr/1L2Y_remd_MD000.cx differ

diff --git a/ctest/newcorr/1L2Y_wham.cx b/ctest/newcorr/1L2Y_wham.cx
new file mode 100644 (file)
index 0000000..af5ffc2
Binary files /dev/null and b/ctest/newcorr/1L2Y_wham.cx differ

diff --git a/ctest/newcorr/wham_check.sh b/ctest/newcorr/wham_check.sh
index 40a7bfe..7ca370b 100755 (executable)
--- a/ctest/newcorr/wham_check.sh
+++ b/ctest/newcorr/wham_check.sh
@@ -25,12 +25,12 @@ echo 'average rms for T<260 ' $rms
   error=1
  fi
 
- if [ `echo "a=$max-316;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+ if [ `echo "a=$max-257;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
   echo 'ERROR wrong T max of Cv(T) by more than 10 K'
   error=1
  fi
 
- if [ `echo "a=$rms-3.0;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
+ if [ `echo "a=$rms-3.2;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
   echo 'ERROR wrong average rms for T<260 by more than 0.2'
   error=1
  fi

diff --git a/source/cluster/wham/src-M-SAXS-homology/CMakeLists.txt b/source/cluster/wham/src-M-SAXS-homology/CMakeLists.txt
index e7ddc52..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=$3
 export PDB=CART
 export COORD=CX
 export PRINTCOOR=PRINT_PDB
@@ -302,42 +302,18 @@ export SIDEP=$DD/contact_ext.3.parm
 export SCRATCHDIR=.
 #-----------------------------------------------------------------------------
 echo CTEST_FULL_OUTPUT
-${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN  | uniq
+${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN  | uniq
 ./cluster_wham_check.sh $1 
 ")
+endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
-#
-# File permissions workaround
-#
-FILE(  COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_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/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
-        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
-
-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} )
-
-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
+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=dfa_wham
-export OUTPUT=dfa_clust
+export INTIN=$2
+export OUTPUT=$3
 export PDB=CART
 export COORD=CX
 export PRINTCOOR=PRINT_PDB
@@ -346,13 +322,13 @@ CLUSTER_WHAM_BIN=${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_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=$DD/thetaml_ext.5parm
@@ -364,23 +340,78 @@ export SIDEP=$DD/contact_ext.3.parm
 export SCRATCHDIR=.
 #-----------------------------------------------------------------------------
 echo CTEST_FULL_OUTPUT
-${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
+${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN  | uniq
 ./cluster_wham_check.sh $1 
 ")
+endif(UNRES_MD_FF STREQUAL "NEWCORR")
 
-FILE(  COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y_dfa.sh 
-       DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+#
+# File permissions workaround
+#
+FILE(  COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_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/1L2Y.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
-endif()
+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
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
-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 )
-  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()
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/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)
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+  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 "E0LL2Y")
 
+if(UNRES_MD_FF STREQUAL "NEWCORR")
+
+  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)
+
+  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")
+

diff --git a/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt b/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt
index c8cc014..e1692ee 100644 (file)
--- a/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt
+++ b/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt
@@ -829,6 +829,10 @@ FILE(      COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 )
+
+
+
+
 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
 
 
@@ -1037,6 +1041,28 @@ FILE(    COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 )
 
+if(UNRES_DFA)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
+
+endif(UNRES_DFA)
+
+
 
 endif(UNRES_MD_FF STREQUAL "NEWCORR")
 
@@ -1148,6 +1174,15 @@ else(NOT UNRES_WITH_MPI)
 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
+
+    if(UNRES_DFA)
+        FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_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 UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
+     add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+    endif()
+
   endif(UNRES_MD_FF STREQUAL "NEWCORR")
 
 endif(NOT UNRES_WITH_MPI)

diff --git a/source/wham/src-M-SAXS-homology/CMakeLists.txt b/source/wham/src-M-SAXS-homology/CMakeLists.txt
index 63dd036..17d0113 100644 (file)
--- a/source/wham/src-M-SAXS-homology/CMakeLists.txt
+++ b/source/wham/src-M-SAXS-homology/CMakeLists.txt
@@ -299,6 +299,7 @@ install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
    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
@@ -329,34 +330,10 @@ echo CTEST_FULL_OUTPUT
 ${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 PREFIX=$1
@@ -365,13 +342,13 @@ WHAM_BIN=${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
@@ -386,21 +363,77 @@ echo CTEST_FULL_OUTPUT
 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN 
 ./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")