Print information about FQ force field sizes

Author: robertodr

src/CMakeLists.txt

@@ -24,11 +24,12 @@ target_include_directories(pcm-objlib
     ${CMAKE_CURRENT_LIST_DIR}/utils/getkw
   )
 
+add_subdirectory(bi_operators)
 add_subdirectory(cavity)
 add_subdirectory(green)
 add_subdirectory(interface)
 add_subdirectory(metal)
-add_subdirectory(bi_operators)
+add_subdirectory(mmfq)
 add_subdirectory(pedra)
 add_subdirectory(solver)
 add_subdirectory(utils)

src/interface/Meddle.cpp

@@ -38,6 +38,7 @@
 #include "cavity/CavityData.hpp"
 #include "green/Green.hpp"
 #include "green/GreenData.hpp"
+#include "mmfq/FQOhno.hpp"
 #include "solver/Solver.hpp"
 #include "solver/SolverData.hpp"
 
@@ -89,7 +90,7 @@ pcmsolver_context_t * pcmsolver_new_v1112(pcmsolver_reader_t input_reading,
         new pcm::Meddle(
             nr_nuclei, charges, coordinates, symmetry_info, *host_input, writer));
   } else {
-    // Use parsed the PCMSolver input file parsed_fname, as found on disk
+    // Use the parsed PCMSolver input file parsed_fname, as found on disk
     return AS_TYPE(
         pcmsolver_context_t,
         new pcm::Meddle(
@@ -757,6 +758,16 @@ void Meddle::initDynamicSolver() {
   delete gf_i;
 }
 
+void Meddle::initMMFQ() {
+  FQ_ = new mmfq::FQOhno(input_.fragments());
+  size_ = pcm::make_tuple(input_.fragments().sites.cols(),
+                          input_.fragments().sites.cols());
+  hasFQ_ = true;
+
+  infoStream_ << "========== MMFQ solver " << std::endl;
+  infoStream_ << *FQ_ << std::endl;
+}
+
 void Meddle::mediumInfo(IGreensFunction * gf_i, IGreensFunction * gf_o) {
   using utils::Solvent;
   infoStream_ << "============ Medium " << std::endl;

src/mmfq/CMakeLists.txt

@@ -1,13 +1,33 @@
 # List of headers
-list(APPEND headers_list FQOhno.hpp)
+list(APPEND headers_list
+  FQOhno.hpp
+  )
 
 # List of sources
-list(APPEND sources_list FQOhno.cpp)
+list(APPEND sources_list
+  FQOhno.cpp
+  )
 
 add_library(mmfq OBJECT ${sources_list} ${headers_list})
-set_target_properties(mmfq PROPERTIES POSITION_INDEPENDENT_CODE 1 )
+set_target_properties(mmfq
+  PROPERTIES
+    POSITION_INDEPENDENT_CODE 1
+    CXX_VISIBILITY_PRESET hidden
+    VISIBILITY_INLINES_HIDDEN 1
+  )
+target_compile_definitions(mmfq
+  PUBLIC
+    PCMSolver_EXPORTS
+  )
+if(BUILD_CUSTOM_BOOST)
+  add_dependencies(mmfq custom_boost)
+endif()
 add_dependencies(mmfq generate-config-hpp)
-target_compile_options(mmfq PRIVATE "$<$<CONFIG:DEBUG>:${EXDIAG_CXX_FLAGS}>")
+target_compile_options(mmfq
+  PRIVATE
+    "$<$<CONFIG:DEBUG>:${EXDIAG_CXX_FLAGS}>"
+  )
+
 # Sets install directory for all the headers in the list
 foreach(_header ${headers_list})
     install(FILES ${_header} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}/mmfq)

src/mmfq/FQOhno.cpp

@@ -79,7 +79,10 @@ Eigen::VectorXd FQOhno::computeCharge_impl(const Eigen::VectorXd & potential,
 }
 
 std::ostream & FQOhno::printSolver(std::ostream & os) {
-  os << "Fluctuating charge solver type: Ohno";
+  os << "Fluctuating charge solver type: Ohno" << std::endl;
+  os << "Number of fragments = " << mmfq_.nFragments << std::endl;
+  os << "Number of sites per fragment = " << mmfq_.nSitesPerFragment << std::endl;
+  os << "Number of sites = " << mmfq_.nFragments * mmfq_.nSitesPerFragment;
   return os;
 }
 } // namespace mmfq

src/mmfq/FQOhno.hpp

@@ -1,4 +1,4 @@
-/**
+/*
  * PCMSolver, an API for the Polarizable Continuum Model
  * Copyright (C) 2017 Roberto Di Remigio, Luca Frediani and collaborators.
  *
@@ -21,8 +21,7 @@
  * PCMSolver API, see: <http://pcmsolver.readthedocs.io/>
  */
 
-#ifndef FQOHNO_HPP
-#define FQOHNO_HPP
+#pragma once
 
 #include <iosfwd>
 
@@ -32,8 +31,10 @@
 
 #include "utils/MMFQ.hpp"
 
-/*! \file FQOhno.hpp
- *  \class FQOhno
+/*! \file FQOhno.hpp */
+namespace pcm {
+namespace mmfq {
+/*! \class FQOhno
  *  \brief Solver for MMFQ with Ohno interaction kernel
  *  \author Roberto Di Remigio
  *  \date 2017
@@ -42,14 +43,11 @@
  *  to solve for the charges.
  *  This avoids computing and storing the inverse explicitly.
  */
-
-namespace pcm {
-namespace mmfq {
 class FQOhno __final {
 public:
   FQOhno() {}
   /*! \brief Construct solver
-   *  \param[in] the fluctuating charges force field
+   *  \param[in] ff the fluctuating charges force field
    */
   FQOhno(const utils::MMFQ & ff);
 
@@ -77,5 +75,3 @@ class FQOhno __final {
 };
 } // namespace mmfq
 } // namespace pcm
-
-#endif // FQOHNO_HPP

src/utils/MMFQ.hpp

@@ -1,6 +1,6 @@
 /**
  * PCMSolver, an API for the Polarizable Continuum Model
- * Copyright (C) 2017 Roberto Di Remigio, Luca Frediani and collaborators.
+ * Copyright (C) 2018 Roberto Di Remigio, Luca Frediani and contributors.
  *
  * This file is part of PCMSolver.
  *