ctest for internal coordinates and regular minimization

diff --git a/ctest/1l2y_MIN_INT.inp b/ctest/1l2y_MIN_INT.inp
new file mode 100644 (file)
index 0000000..4789a17
--- /dev/null
+++ b/ctest/1l2y_MIN_INT.inp
@@ -0,0 +1,26 @@
+1L2Y minimize internal coordinates
+SEED=-3059743 minimize pdbref refstr rescale_mode=2 overlap nosearchsc
+print_min_ini print_min_res print_min_stat MAXMIN=3000 MAXFUN=3500
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &
+WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0                                         &
+CUTOFF=7.00000 WCORR4=0.00000
+1L2Y.pdb
+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
+  118.4740   91.7823   90.3404   89.3388   90.2688   90.5528   90.2608   91.8517
+   91.2516  112.6457  114.2855   93.3110   94.0115  113.7225   94.1935  122.6596
+  117.6789  115.7586   93.9337  117.7525
+ -102.4154   63.8918   53.6672   44.5801   45.7047   51.3142   45.4942   65.8300
+  -69.7204  -63.5184  -78.1774   56.7999  138.6359  -83.5800   61.1299  -80.0117
+ -107.6271 -138.3675   46.2456
+  111.0437  140.0186  119.7331  146.2523  117.2478  139.8052  138.2821  132.6488
+  141.1706  180.0000  180.0000  128.9951  136.7308  122.7588  180.0000   87.7280
+  116.1119  141.5865   95.8012  143.6198
+  -86.0387  -46.9729  113.9184  -93.8597 -118.2335   49.5995 -148.0897 -135.5996
+ -121.1027  180.0000  180.0000 -152.5007 -154.1805 -145.3740  180.0000 -103.5827
+ -122.4221 -157.5917  -96.8194 -130.8054

diff --git a/ctest/1l2y_MIN_REGULAR_INT.inp b/ctest/1l2y_MIN_REGULAR_INT.inp
new file mode 100644 (file)
index 0000000..7fad729
--- /dev/null
+++ b/ctest/1l2y_MIN_REGULAR_INT.inp
@@ -0,0 +1,11 @@
+1L2Y regularize internal coordinates starting from pdb
+SEED=-3059743 minimize regular pdbstart pdbref refstr rescale_mode=2        
+print_min_ini print_min_res print_min_stat MAXMIN=3000 MAXFUN=3500
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &
+WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0                                         &
+CUTOFF=7.00000 WCORR4=0.00000
+1L2Y.pdb
+ 0
+ 0

diff --git a/ctest/prota_MIN_CART.inp b/ctest/prota_MIN_CART.inp
index df0c2b3..f04fc51 100644 (file)
--- a/ctest/prota_MIN_CART.inp
+++ b/ctest/prota_MIN_CART.inp
@@ -1,4 +1,4 @@
-Test energii - 1bdd - pdbstart
+Test minimize cart - 1bdd - pdbstart 
 SEED=-3059743 minimize pdbstart pdbref refstr rescale_mode=2 cart overlap      &
 nosearchsc
 print_min_ini print_min_res print_min_stat MAXMIN=10000 MAXFUN=15000

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 3cd5b16..5901cee 100755 (executable)
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -29,6 +29,32 @@ elif [ "$1" == "prota_MIN_CART" ]; then
    echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4'
    exit 1
  fi
+elif [ "$1" == "1l2y_MIN_INT" ]; then
+ extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
+ expectenergy="-49.435"                        # expected total energy
+ cutoffdiff="0.1"                      # energy cutoff variation - more then this rises warning  
+ 
+ sumsl_return=`grep SUMSL $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+   echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4'
+   exit 1
+ fi
+elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
+ extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
+ expectenergy="-1.192"                 # expected total energy
+#
+# something wrong with REGULAR and sometimes gives code 8 and different energy
+# for now 8 is only warning and cutoffdiff is large
+#
+ cutoffdiff="6.0"                      # energy cutoff variation - more then this rises warning  
+ 
+ sumsl_return=`grep "SUMSL return code:" $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+   echo 'WARNING = SUMSL return code' $sumsl_return 'is not 4'
+ fi
+
 elif [ "$1" == "1l2y_micro" ]; then
  stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat`
  array=(${stat// / })

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 77d4834..d0758db 100644 (file)
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -394,6 +394,13 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
@@ -457,6 +464,8 @@ if(NOT UNRES_WITH_MPI)
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
     add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
     add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
+    add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
+    add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
     add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
@@ -469,6 +478,8 @@ else(NOT UNRES_WITH_MPI)
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
     add_test(NAME UNRES_ENE_prota COMMAND mpiexec -boot -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
     add_test(NAME UNRES_MIN_prota COMMAND mpiexec -boot -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
+    add_test(NAME UNRES_MIN_INT COMMAND mpiexec -boot -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
+    add_test(NAME UNRES_REGULAR COMMAND mpiexec -boot -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
     add_test(NAME UNRES_MD_microcanonical COMMAND mpiexec -boot -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")