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Fix YAeHMOP build (#2838)

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* - fix YAeHMOP build on Linux

* - fix YAeHMOP build on Windows
This commit is contained in:
Paolo Tosco
2019-12-11 05:06:05 +00:00
committed by Greg Landrum
parent ff5266f40f
commit c01ccb5d85
3 changed files with 8 additions and 6 deletions
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7
External/YAeHMOP/CMakeLists.txt vendored
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@@ -29,16 +29,17 @@ ExternalProject_Add(yaehmop_project
include_directories(${PROJECT_BINARY_DIR}/include)
link_directories(${PROJECT_BINARY_DIR}/lib)
link_directories(${CMAKE_CURRENT_SOURCE_DIR}/src/yaehmop_project-build)
set(EHT_PARAM_FILE ${CMAKE_CURRENT_SOURCE_DIR}/yaehmop/tightbind/eht_parms.dat )
install(FILES ${EHT_PARAM_FILE}
DESTINATION ${RDKit_ShareDir}/Data
COMPONENT data)
message("include_dirs: ${PROJECT_BINARY_DIR}/include")
message("link_dirs: ${PROJECT_BINARY_DIR}/lib")
message("YAeHMOP include_dirs: ${PROJECT_BINARY_DIR}/include")
message("YAeHMOP link_dirs: ${PROJECT_BINARY_DIR}/lib ${CMAKE_CURRENT_SOURCE_DIR}/src/yaehmop_project-build")
add_definitions(-DRDKIT_AVALONLIB_BUILD)
add_definitions(-DRDKIT_EHTLIB_BUILD)
rdkit_library(EHTLib EHTTools.cpp SHARED LINK_LIBRARIES yaehmop_eht GraphMol DataStructs RDGeometryLib RDGeneral )
add_dependencies(EHTLib yaehmop_project)
rdkit_headers(EHTTools.h DEST GraphMol)

2
External/YAeHMOP/EHTTools.cpp vendored
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@@ -8,7 +8,7 @@
#include <fstream>
extern "C" {
#include <yaehmop/bind.h>
#include <yaehmop/tightbind/bind.h>
}
namespace RDKit {

5
External/YAeHMOP/EHTTools.h vendored
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@@ -12,6 +12,7 @@
*/
#include <RDGeneral/export.h>
#include <string>
#include <memory>
@@ -19,7 +20,7 @@ namespace RDKit {
class ROMol;
namespace EHTTools {
struct EHTResults {
struct RDKIT_EHTLIB_EXPORT EHTResults {
unsigned int numAtoms;
unsigned int numOrbitals;
std::unique_ptr<double[]> overlapPopulationMatrix;
@@ -36,7 +37,7 @@ struct EHTResults {
//! Runs an extended Hueckel calculation for a molecule
//! The results are returned in the EHTResults structure
bool runMol(const ROMol &mol, EHTResults &results, int confId = -1);
RDKIT_EHTLIB_EXPORT bool runMol(const ROMol &mol, EHTResults &results, int confId = -1);
} // namespace EHTTools
} // namespace RDKit