- added UNRES Multichain examples

[unres.git] / source / unres / src_MD-M / CMakeLists.txt

diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt
index c1f570f..e00a115 100644 (file)
--- a/source/unres/src_MD-M/CMakeLists.txt
+++ b/source/unres/src_MD-M/CMakeLists.txt
@@ -192,7 +192,7 @@ set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 #=========================================
 if(UNRES_FF STREQUAL "GAB" )
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+  set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
 
   if (Fortran_COMPILER_NAME STREQUAL "ifort")
     # Add ifort preprocessor flags
@@ -263,16 +263,14 @@ add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
        COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
        COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS 
        COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true     
-       DEPENDS ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f )
+       DEPENDS compinfo-mdm )
 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 
 #=========================================
-# Set full unres MD sources
+# Set full unres MD-M sources
 #=========================================
 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${UNRES_CINFO_DIR}/cinfo.f proc_proc.c )
 
-
-
 #=========================================
 # Build the binary
 #=========================================
@@ -315,66 +313,10 @@ target_link_libraries( UNRES_BIN-MD-M xdrf-MD-M )
 #=========================================
 # Generate data test files
 #=========================================
-#  test_single_ala.sh
-#=========================================
 
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
-"#!/bin/sh
-export POT=GB
-export PREFIX=ala10
-#-----------------------------------------------------------------------------
-UNRES_BIN=./${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=$DD/rotcorr_AM1.parm
-export PATTERN=$DD/patterns.cart
-#-----------------------------------------------------------------------------
-$UNRES_BIN
-")
+#if(NOT UNRES_WITH_MPI)
 
-#=========================================
-#  ala10.inp
-#=========================================
+#  add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 
-file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
-"ala10 unblocked
-SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
-nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
-reset_moment=1000 reset_vel=1000 MDPDB
-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
-")
-
-
-# Add tests
-
-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)
+#endif(NOT UNRES_WITH_MPI)