ctest for src_MD-M copied from src_MD

diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt
index a98b86f..392c891 100644 (file)
--- a/source/unres/src_MD-M/CMakeLists.txt
+++ b/source/unres/src_MD-M/CMakeLists.txt
@@ -329,28 +329,204 @@ install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 # TESTS 
 #=========================================
 
-#-- Copy all the data files from the test directory into the source directory
-#SET(UNRES_TEST_FILES
-#      ala10.inp
-#    )
-
-#FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
-#      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
-#      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
-#      ADD_CUSTOM_COMMAND (
-#          TARGET     ${UNRES_BIN}
-#          POST_BUILD
-#          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
-#      )
-#ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
-
 #=========================================
 # Generate data test files
 #=========================================
+#  test_single_ala.sh
+#=========================================
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
+"#!/bin/sh
+export POT=GB
+export PREFIX=ala10
+#-----------------------------------------------------------------------------
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond.parm
+export THETPAR=$DD/thetaml.5parm
+export ROTPAR=$DD/scgauss.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_pdb_shelly.dat
+export PATTERN=$DD/patterns.cart
+#-----------------------------------------------------------------------------
+$UNRES_BIN
+")
+
+#
+# File permissions workaround
+#
+FILE(  COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh 
+       DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+       FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
+
+#=========================================
+#  ala10.inp
+#=========================================
+
+file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
+"ala10 unblocked
+SEED=-1111333 MD ONE_LETTER rescale_mode=2 
+nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
+reset_moment=1000 reset_vel=1000
+WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
+WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
+WVDWPP=0.11371 WHPB=1.00000                                                    &
+CUTOFF=7.00000 WCORR4=0.00000
+12
+XAAAAAAAAAAX 
+ 0
+ 0
+   90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000 
+   90.0000   90.0000
+  180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
+  180.0000
+  110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000 
+  110.0000  110.0000
+ -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
+ -120.0000 -120.0000
+")
+
+if(UNRES_MD_FF STREQUAL "E0LL2Y")
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+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_B.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_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/matplotlib_fit_hist.py
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} 
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
+#=========================================
+#  test_prota_E0LL2Y.sh
+#=========================================
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export FGPROCS=$2
+export PREFIX=$1
+#-----------------------------------------------------------------------------
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
+#-----------------------------------------------------------------------------
+DD=${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=$DD/scgauss.parm
+export PATTERN=$DD/patterns.cart
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+$UNRES_BIN
+./prota_unres_energy_check.sh $1 ${UNRES_BIN}
+")
+
+#
+# File permissions workaround
+#
+FILE(  COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_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_MD_FF STREQUAL "E0LL2Y")
 
-#if(NOT UNRES_WITH_MPI)
 
-#  add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 
-#endif(NOT UNRES_WITH_MPI)
+# Add tests
+
+if(NOT UNRES_WITH_MPI)
+                  
+  if(UNRES_MD_FF STREQUAL "GAB")
+    add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+  endif(UNRES_MD_FF STREQUAL "GAB")
+ 
+  if(UNRES_MD_FF STREQUAL "E0LL2Y")
+    add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
+    add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
+    add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
+    add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
+    add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
+    add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
+    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
+    add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
+  endif(UNRES_MD_FF STREQUAL "E0LL2Y")
+
+else(NOT UNRES_WITH_MPI)
+
+#  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
+  if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
+     MESSAGE (STATUS "LAM MPI library detected")
+     set (boot_lam "-boot")
+  else()
+     set (boot_lam "")
+  endif()
+
+  if(UNRES_MD_FF STREQUAL "GAB")
+    add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND mpiexec ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+  endif(UNRES_MD_FF STREQUAL "GAB")
+
+  if(UNRES_MD_FF STREQUAL "E0LL2Y")
+    add_test(NAME UNRES_M_ENE_prota COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
+    add_test(NAME UNRES_M_MIN_prota COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
+    add_test(NAME UNRES_M_MIN_INT COMMAND mpiexec ${boot_lam} -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
+    add_test(NAME UNRES_M_REGULAR COMMAND mpiexec ${boot_lam} -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
+    add_test(NAME UNRES_M_MD_microcanonical COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
+    add_test(NAME UNRES_M_Langevin COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 2 )
+    add_test(NAME UNRES_M_NoseHoover COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 2 )
+    add_test(NAME UNRES_M_Berendsen COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 2 )
+  endif(UNRES_MD_FF STREQUAL "E0LL2Y")
+
+endif(NOT UNRES_WITH_MPI)