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Index: apbs/examples/protein-rna/postprocess.sh
===================================================================
--- apbs.orig/examples/protein-rna/postprocess.sh 2022-05-09 00:07:08.689097160 +0200
+++ apbs/examples/protein-rna/postprocess.sh 2022-05-09 00:07:08.685096974 +0200
@@ -13,11 +13,11 @@
echo ${ionstr} ${energy_kJ} | awk '{ printf("%1.12E %1.12E\n", log($1)/2.303, $2/4.184) }' >> log10conc-energykcal.dat
done
-cat lnconc-energyRT.dat | python fit.py > lnconc-energyRT.fit
+cat lnconc-energyRT.dat | python3 fit.py > lnconc-energyRT.fit
n=`grep "slope:" lnconc-energyRT.fit | awk '{print $2}'`
dn=`grep "slope error:" lnconc-energyRT.fit | awk '{print $3}'`
echo "n = -(${n} +/- ${dn})"
-cat log10conc-energykcal.dat | python fit.py > log10conc-energykcal.fit
+cat log10conc-energykcal.dat | python3 fit.py > log10conc-energykcal.fit
dGdl=`grep "slope:" log10conc-energykcal.fit | awk '{print $2}'`
ddGdl=`grep "slope error:" log10conc-energykcal.fit | awk '{print $3}'`
echo "dG/d(log10 [KCl]) = ${dGdl} +/- (${ddGdl})"
Index: apbs/tools/python/CMakeLists.txt
===================================================================
--- apbs.orig/tools/python/CMakeLists.txt 2022-05-09 00:07:08.689097160 +0200
+++ apbs/tools/python/CMakeLists.txt 2022-05-09 00:07:08.685096974 +0200
@@ -36,18 +36,20 @@
SWIG_LINK_LIBRARIES(apbslib ${APBS_LIBS} ${APBS_INTERNAL_LIBS} ${Python3_LIBRARIES})
-if(WIN32)
- add_custom_command(TARGET _apbslib POST_BUILD
- COMMAND ${CMAKE_COMMAND} -E
- copy ${CMAKE_CURRENT_BINARY_DIR}/apbslib.py ${CMAKE_SOURCE_DIR}/../pdb2pqr/pdb2pka
- COMMAND ${CMAKE_COMMAND} -E
- copy ${LIBRARY_OUTPUT_PATH}/$<CONFIG>/_apbslib.pyd ${CMAKE_SOURCE_DIR}/../pdb2pqr/pdb2pka
+if(EXISTS ${CMAKE_SOURCE_DIR}/../pdb2pqr/pdb2pka)
+ if(WIN32)
+ add_custom_command(TARGET _apbslib POST_BUILD
+ COMMAND ${CMAKE_COMMAND} -E
+ copy ${CMAKE_CURRENT_BINARY_DIR}/apbslib.py ${CMAKE_SOURCE_DIR}/../pdb2pqr/pdb2pka
+ COMMAND ${CMAKE_COMMAND} -E
+ copy ${LIBRARY_OUTPUT_PATH}/$<CONFIG>/_apbslib.pyd ${CMAKE_SOURCE_DIR}/../pdb2pqr/pdb2pka
+ )
+ else()
+ add_custom_command(TARGET _apbslib POST_BUILD
+ COMMAND ${CMAKE_COMMAND} -E
+ copy ${CMAKE_CURRENT_BINARY_DIR}/apbslib.py ${CMAKE_SOURCE_DIR}/../pdb2pqr/pdb2pka
+ COMMAND ${CMAKE_COMMAND} -E
+ copy ${LIBRARY_OUTPUT_PATH}/_apbslib${CMAKE_SHARED_LIBRARY_SUFFIX} ${CMAKE_SOURCE_DIR}/../pdb2pqr/pdb2pka
)
-else()
- add_custom_command(TARGET _apbslib POST_BUILD
- COMMAND ${CMAKE_COMMAND} -E
- copy ${CMAKE_CURRENT_BINARY_DIR}/apbslib.py ${CMAKE_SOURCE_DIR}/../pdb2pqr/pdb2pka
- COMMAND ${CMAKE_COMMAND} -E
- copy ${LIBRARY_OUTPUT_PATH}/_apbslib${CMAKE_SHARED_LIBRARY_SUFFIX} ${CMAKE_SOURCE_DIR}/../pdb2pqr/pdb2pka
- )
+ endif()
endif()
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