ctest local csa added with 4P force field

diff --git a/ctest/1l2y_csa_local_4P.CSA.native.int b/ctest/1l2y_csa_local_4P.CSA.native.int
new file mode 100644 (file)
index 0000000..dcee669
--- /dev/null
+++ b/ctest/1l2y_csa_local_4P.CSA.native.int
@@ -0,0 +1,13 @@
+    0    1480.518 0
+   92.2388   92.2388   90.3570   89.0899   88.6572   93.0319   94.8258   87.9664
+   89.9076  100.1805  109.0732   89.5374   91.8151  101.7839   92.2014  133.2247
+  121.5017  117.9501  114.2013  114.2013
+ -180.0000   45.8488   55.1936   49.3961   48.2980   46.8430   59.6233   56.6787
+  -87.3042 -127.4990    4.2610   66.1079   70.1396 -108.9488  103.8242 -122.5265
+  -90.2854 -108.3282  180.0000
+   90.5307  101.5748  163.1951  148.2278  164.5930  123.6495  156.2016  106.9744
+  153.4470  180.0000  180.0000  101.7709  144.5146  161.0471  180.0000  139.8455
+  115.6096  118.5749  118.9588  128.9250
+ -178.4521  -78.5297   -7.4402 -110.3334 -141.6382  -21.9127 -108.7501  -55.9598
+ -128.6458  180.0000  180.0000 -115.5797 -129.2177 -100.1770  180.0000 -132.7159
+ -118.0237 -122.4174 -126.2067  -37.3415

diff --git a/ctest/1l2y_csa_local_4P.inp b/ctest/1l2y_csa_local_4P.inp
new file mode 100644 (file)
index 0000000..1518f8a
--- /dev/null
+++ b/ctest/1l2y_csa_local_4P.inp
@@ -0,0 +1,17 @@
+1l2y
+SEED=-3059743  CSA   MINIMIZE      RESCALE_MODE=0          OVERLAP NOSEARCHSC
+MAXMIN=3000 MAXFUN=1000
+NCONF=50  NSTMAX=10000  N1=2 N2=2 N6=5   N3=0 N4=0 N8=0 IS1=1 IS2=25 NSEED=10  &
+NTOTAL=10000  CUT1=2.0 CUT2=5.0 ESTOP=-900000.0 IRESTART=0 NCONF_IN=0          &
+DELE=30.0 DIFCUT=720.0 IREF=1 RMSCUT=3.5 IZ_SC=1 PNCCUT=0.45                   &
+ICMAX=1 IUCUT=2 NBANKM=200
+WLONG=1.00000 WSCP=2.73684 WELEC=0.06833 WANG=4.15526 WSCLOC=0.16761           &
+WTOR=2.99546 WTORD=2.89720 WCORRH=1.98989 WCORR5=0.00000 WCORR6=0.00000        &
+WEL_LOC=1.60072 WTURN3=2.36351 WTURN4=1.34051 WTURN6=0.00000                   &
+WSCCOR=0.1                                                                     &
+CUTOFF=7.00000 WCORR4=0.00000                                                  
+22
+ D   ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO 
+ SER D 
+0
+0

diff --git a/ctest/csa_energy_check.sh b/ctest/csa_energy_check.sh
index 56507fb..bc97441 100755 (executable)
--- a/ctest/csa_energy_check.sh
+++ b/ctest/csa_energy_check.sh
@@ -2,6 +2,11 @@
 
 if [ "$1" == "1l2y_csa_4P" ]; then
  file=1l2y_csa_4P.CSA.history
+elif [ "$1" == "1l2y_csa_local_4P" ]; then
+ file=1l2y_csa_local_4P.CSA.history
+else
+ exit 1
+fi
 
 # Check if file exist
 if [ ! -f $file ]; then
@@ -11,10 +16,18 @@ fi
 
 emin=`grep jlee $file |awk '{print $10}'`
 echo 'Emin= ' $emin
-echo 'difference ' `echo "a=$emin+215.41208;if(0>a)a*=-1;a"|bc -l` ' from reference emin -215.41208'
-if [ `echo "a=$emin+215.41208;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+
+if [ "$1" == "1l2y_csa_4P" ]; then
+ echo 'difference ' `echo "a=$emin+215.41208;if(0>a)a*=-1;a"|bc -l` ' from reference emin -215.41208'
+ if [ `echo "a=$emin+215.41208;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
   echo 'ERROR difference from reference emin -215.41208 greater than 5.0'
   exit 1
-fi
-
+ fi
+elif [ "$1" == "1l2y_csa_local_4P" ]; then
+ echo 'difference ' `echo "a=$emin+200.13486;if(0>a)a*=-1;a"|bc -l` ' from reference emin -200.13486'
+ grep rms 1l2y_csa_local_4P*.pdb
+ if [ `echo "a=$emin+200.13486;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+  echo 'ERROR difference from reference emin 200.13486 greater than 5.0'
+  exit 1
+ fi
 fi

diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt
index 285b13f..6a2b415 100644 (file)
--- a/source/unres/src_CSA/CMakeLists.txt
+++ b/source/unres/src_CSA/CMakeLists.txt
@@ -267,6 +267,13 @@ if(UNRES_CSA_FF STREQUAL "4P")
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
@@ -326,6 +333,7 @@ endif(UNRES_CSA_FF STREQUAL "4P")
 
 if(UNRES_CSA_FF STREQUAL "4P")
     add_test(NAME UNRES_CSA_global COMMAND mpiexec ${boot_lam} -np 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
+    add_test(NAME UNRES_CSA_local COMMAND mpiexec ${boot_lam} -np 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
 endif(UNRES_CSA_FF STREQUAL "4P")