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ctest NEWCORR
[unres.git] / source / unres / src_MD-M-SAXS-homology / CMakeLists.txt
diff --git a/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt b/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt
index 7c769b1..5d77459 100644 (file)
--- a/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt
+++ b/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt
@@ -739,6 +739,275 @@ FILE(     COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
 
+if(UNRES_CSA_FF STREQUAL "NEWCORR")
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa_local.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/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
+)
+
+
+#=========================================
+#  test_csa_E0LL2Y.sh
+#=========================================
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export FGPROCS=1
+export PREFIX=$1
+#-----------------------------------------------------------------------------
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1_ext_dum.parm
+export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+export THETPARPDB=$DD/thetaml_ext.5parm
+export ROTPARPDB=$DD/scgauss_ext.parm
+export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
+export TORPAR=$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.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
+export SCPPAR=$DD/scp_ext.parm
+export PATTERN=$DD/patterns.cart
+export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
+export PRINT_PARM=NO
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+$UNRES_BIN |grep -v GenSide
+./csa_energy_check.sh $1
+")
+
+#
+# File permissions workaround
+#
+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")
+
+
+
+if(UNRES_MD_FF STREQUAL "NEWCORR")
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/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/newcorr/1L2Y_remd.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.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
+)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
+        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_plot.py
+        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/checkgrad.awk
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
+      DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
+      DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+#=========================================
+#  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=$DD/bond_AM1_ext_dum.parm
+export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18 
+export THETPARPDB=$DD/thetaml_ext.5parm
+export ROTPARPDB=$DD/scgauss_ext.parm
+export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
+export TORPAR=$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.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
+export SCPPAR=$DD/scp_ext.parm
+export PATTERN=$DD/patterns.cart
+export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+$UNRES_BIN
+./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
+")
+
+#  MESSAGE (STATUS "${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_SRUN)
+   set (np "-n")
+   set (mpiexec "srun")
+  elseif(UNRES_MPIRUN)
+   set (np "-np")
+   set (mpiexec "mpirun")
+  else()
+   set (np "-np")
+   set (mpiexec "mpiexec")
+  endif()
+
+
+#
+# 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
+)
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_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=$DD/bond_AM1_ext_dum.parm
+export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+export THETPARPDB=$DD/thetaml_ext.5parm
+export ROTPARPDB=$DD/scgauss_ext.parm
+export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
+export TORPAR=$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.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
+export SCPPAR=$DD/scp_ext.parm
+export PATTERN=$DD/patterns.cart
+export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
+./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
+")
+
+#
+# File permissions workaround
+#
+FILE(  COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_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(UNRES_MD_FF STREQUAL "NEWCORR")
+
+
 
 # Add tests
 
@@ -812,5 +1081,34 @@ else(NOT UNRES_WITH_MPI)
 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
+  if(UNRES_MD_FF STREQUAL "NEWCORR")
+# no NH in src_MD-M code
+    add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 2 )
+    add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
+    add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )   
+    add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )   
+    add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )   
+    add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )   
+    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 sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
+    add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
+# no NH in src_MD-M code
+##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
+    add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
+    add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
+    add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
+#mutlichain
+    add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
+    add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
+    add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
+    add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
+    add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
+#    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 )
+  endif(UNRES_MD_FF STREQUAL "NEWCORR")
+
 endif(NOT UNRES_WITH_MPI)
  
UNRESPACK 3.x