Hello community, here is the log from the commit of package votca-ctp for openSUSE:Factory checked in at 2019-11-30 10:37:10 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Comparing /work/SRC/openSUSE:Factory/votca-ctp (Old) and /work/SRC/openSUSE:Factory/.votca-ctp.new.26869 (New) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "votca-ctp" Sat Nov 30 10:37:10 2019 rev:2 rq:750181 version:1.5.1 Changes: -------- --- /work/SRC/openSUSE:Factory/votca-ctp/votca-ctp.changes 2019-02-28 21:39:34.797617982 +0100 +++ /work/SRC/openSUSE:Factory/.votca-ctp.new.26869/votca-ctp.changes 2019-11-30 10:38:11.780166316 +0100 @@ -1,0 +2,6 @@ +Thu Nov 21 15:08:35 UTC 2019 - Christoph Junghans <[email protected]> + +- Upgrade to 1.5.1: + * fix bug on epel7 + +------------------------------------------------------------------- Old: ---- votca-ctp-1.5.tar.gz votca-ctp-manual-1.5.pdf New: ---- votca-ctp-1.5.1.tar.gz votca-ctp-manual-1.5.1.pdf ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ votca-ctp.spec ++++++ --- /var/tmp/diff_new_pack.BhUDWS/_old 2019-11-30 10:38:13.336166129 +0100 +++ /var/tmp/diff_new_pack.BhUDWS/_new 2019-11-30 10:38:13.368166125 +0100 @@ -18,7 +18,7 @@ Name: votca-ctp -Version: 1.5 +Version: 1.5.1 %define uversion %{version} %define sover 5 Release: 0 ++++++ votca-ctp-1.5.tar.gz -> votca-ctp-1.5.1.tar.gz ++++++ diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/.gitlab-ci.yml new/ctp-1.5.1/.gitlab-ci.yml --- old/ctp-1.5/.gitlab-ci.yml 1970-01-01 01:00:00.000000000 +0100 +++ new/ctp-1.5.1/.gitlab-ci.yml 2019-11-21 03:37:03.000000000 +0100 @@ -0,0 +1,119 @@ +stages: + - canary + - build + +.build: + retry: + max: 2 + variables: + CCACHE_DIR: "${CI_PROJECT_DIR}/ccache" + CXXFLAGS: "-Wall -Werror" + DISTRO: "latest" + image: votca/buildenv:${DISTRO} + stage: build + artifacts: + paths: + - ${CI_PROJECT_DIR}/votca + when: always + dependencies: [] + cache: + paths: + - ccache/ + script: + - ccache -z + - j="$(grep -c processor /proc/cpuinfo 2>/dev/null)" || j=0; ((j++)) + - git branch commit_of_build_${CI_BUILD_ID} ${CI_COMMIT_SHA} + - git clone https://github.com/votca/votca + - pushd votca + - if [[ ${CI_COMMIT_TAG} = v[12].[0-9]* ]]; then + git checkout -b ${CI_COMMIT_TAG} ${CI_COMMIT_TAG}; + elif [[ ( ${CI_COMMIT_REF_NAME} =~ ^for/([^/]*)/.* || ${CI_COMMIT_REF_NAME} =~ ^(stable)$ ) && ${BASH_REMATCH[1]} != master ]]; then + git checkout -b ${BASH_REMATCH[1]} origin/${BASH_REMATCH[1]}; + fi + - git submodule update --recursive --init + - git -C ${CI_PROJECT_NAME} fetch ${CI_PROJECT_DIR} commit_of_build_${CI_BUILD_ID} + - git -C ${CI_PROJECT_DIR} branch -d commit_of_build_${CI_BUILD_ID} + - git -C ${CI_PROJECT_NAME} checkout -f ${CI_COMMIT_SHA} + - mkdir -p build + - pushd build + - cmake .. -DENABLE_TESTING=ON -DBUILD_XTP=ON -DBUILD_CTP=ON -DBUILD_CTP_MANUAL=ON -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + - make -O -k -j${j} -l${j} VERBOSE=1 + - make test CTEST_OUTPUT_ON_FAILURE=1 + - make install DESTDIR=${PWD}/install && rm -rf ${PWD}/install/usr && rmdir ${PWD}/install + - sudo make install + - ccache -s + +Debug GCC: + stage: canary + variables: + CC: "gcc" + CXX: "g++" + CMAKE_BUILD_TYPE: "Debug" + extends: .build + +None GCC: + variables: + CC: "gcc" + CXX: "g++" + CMAKE_BUILD_TYPE: "" + extends: .build + +None Clang: + variables: + CC: "clang" + CXX: "clang++" + CMAKE_BUILD_TYPE: "" + extends: .build + +Debug Clang: + variables: + CC: "clang" + CXX: "clang++" + CMAKE_BUILD_TYPE: "Debug" + extends: .build + +Release GCC: + variables: + CC: "gcc" + CXX: "g++" + CMAKE_BUILD_TYPE: "Release" + extends: .build + +Release Clang: + variables: + CC: "clang" + CXX: "clang++" + CMAKE_BUILD_TYPE: "Release" + extends: .build + +Debug GCC Ubuntu: + variables: + CC: "gcc" + CXX: "g++" + CMAKE_BUILD_TYPE: "Debug" + DISTRO: "ubuntu" + extends: .build + +Debug Clang Ubuntu: + variables: + CC: "clang" + CXX: "clang++" + CMAKE_BUILD_TYPE: "Debug" + DISTRO: "ubuntu" + extends: .build + +Release GCC Ubuntu: + variables: + CC: "gcc" + CXX: "g++" + CMAKE_BUILD_TYPE: "Release" + DISTRO: "ubuntu" + extends: .build + +Release Clang Ubuntu: + variables: + CC: "clang" + CXX: "clang++" + CMAKE_BUILD_TYPE: "Release" + DISTRO: "ubuntu" + extends: .build diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/.travis.yml new/ctp-1.5.1/.travis.yml --- old/ctp-1.5/.travis.yml 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/.travis.yml 2019-11-21 03:37:03.000000000 +0100 @@ -45,7 +45,7 @@ else git clone --recursive https://github.com/votca/votca.git $HOME/docker/votca; if [[ ${TRAVIS_BRANCH} != master ]]; then - git -C ${HOME}/docker/votca checkout -b ${TRAVIS_BRANCH} origin/${TRAVIS_BRANCH} && git -C ${HOME}/docker/votca submodule update --recursive --init; + git -C ${HOME}/docker/votca checkout -b ${TRAVIS_BRANCH} ${TRAVIS_TAG:-origin/${TRAVIS_BRANCH}} && git -C ${HOME}/docker/votca submodule update --recursive --init; fi; git -C ${HOME}/docker/votca/${TRAVIS_REPO_SLUG#*/} fetch ${PWD}/${TRAVIS_REPO_SLUG} current_commit; git -C ${HOME}/docker/votca/${TRAVIS_REPO_SLUG#*/} checkout -f FETCH_HEAD; @@ -112,6 +112,7 @@ - development - stable - next + - /^v\d+\.\d+(\.\d+|_rc\d+)?$/ cache: - ccache diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/CHANGELOG.md new/ctp-1.5.1/CHANGELOG.md --- old/ctp-1.5/CHANGELOG.md 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/CHANGELOG.md 2019-11-21 03:37:03.000000000 +0100 @@ -1,6 +1,9 @@ For more detailed information about the changes see the history of the [repository](https://github.com/votca/ctp/commits/master). -## Version 1.5 rc1 (released XX.XX.19) +## Version 1.5.1 (released 20.11.19) +* fix bug on epel7 + +## Version 1.5 (released 28.01.19) * Updated manual: EWALD3D documentation * Moved kinetic Monte Carl to votca-ctp * KMC now supports more than one charge diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/CMakeLists.txt new/ctp-1.5.1/CMakeLists.txt --- old/ctp-1.5/CMakeLists.txt 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/CMakeLists.txt 2019-11-21 03:37:03.000000000 +0100 @@ -1,7 +1,7 @@ cmake_minimum_required(VERSION 3.1) project(votca-ctp) -set(PROJECT_VERSION "1.5") +set(PROJECT_VERSION "1.5.1") set(PROJECT_CONTACT "[email protected]") string(REGEX REPLACE "^[1-9]+\\.([1-9]+).*$" "\\1" SOVERSION "${PROJECT_VERSION}") if (NOT ${SOVERSION} MATCHES "[1-9]+") diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/manual/CMakeLists.txt new/ctp-1.5.1/manual/CMakeLists.txt --- old/ctp-1.5/manual/CMakeLists.txt 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/manual/CMakeLists.txt 2019-11-21 03:37:03.000000000 +0100 @@ -21,7 +21,7 @@ set_property(DIRECTORY APPEND PROPERTY ADDITIONAL_MAKE_CLEAN_FILES gitid.tex) add_custom_command(OUTPUT gitid.tex DEPENDS ctp-gitid) -foreach(prog votca_property inkscape dvipdf) +foreach(prog votca_property inkscape dvips ps2pdf) string(TOUPPER "${prog}" PROG) if(TARGET ${prog}) set(${PROG} $<TARGET_FILE:${prog}>) @@ -93,7 +93,8 @@ ) add_custom_command(OUTPUT ctp-manual.pdf - COMMAND ${DVIPDF} ctp-manual.dvi ctp-manual.pdf + COMMAND ${DVIPS} ctp-manual.dvi + COMMAND ${PS2PDF} ctp-manual.ps ctp-manual.pdf DEPENDS ctp-manual_dvi ) add_custom_target(ctp-manual_pdf ALL DEPENDS ctp-manual.pdf) diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/manual/fig/CMakeLists.txt new/ctp-1.5.1/manual/fig/CMakeLists.txt --- old/ctp-1.5/manual/fig/CMakeLists.txt 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/manual/fig/CMakeLists.txt 2019-11-21 03:37:03.000000000 +0100 @@ -1,8 +1,9 @@ foreach(PIC fig/logo fig/dcv2t fig/coupling fig/fragment_segment fig/monomer_parabolas fig/workflow) add_custom_command(OUTPUT ${PIC}.eps - COMMAND ${INKSCAPE} -f ${CMAKE_CURRENT_SOURCE_DIR}/${PIC}.svg - -E ${CMAKE_CURRENT_BINARY_DIR}/${PIC}.eps - WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/fig + COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_CURRENT_SOURCE_DIR}/${PIC}.svg + ${CMAKE_CURRENT_BINARY_DIR}/${PIC}.svg + COMMAND ${INKSCAPE} -f ${PIC}.svg -E ${PIC}.eps + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} DEPENDS ${PIC}.svg) list(APPEND manual_FIGURES "${PIC}.eps") endforeach() diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/apolarsite.cc new/ctp-1.5.1/src/libctp/apolarsite.cc --- old/ctp-1.5/src/libctp/apolarsite.cc 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/apolarsite.cc 2019-11-21 03:37:03.000000000 +0100 @@ -806,14 +806,14 @@ double x, y, z; if (units == "bohr") { - x = BOHR2NM * boost::lexical_cast<double>(split[1]); - y = BOHR2NM * boost::lexical_cast<double>(split[2]); - z = BOHR2NM * boost::lexical_cast<double>(split[3]); + x = BOHR2NM * stod(split[1]); + y = BOHR2NM * stod(split[2]); + z = BOHR2NM * stod(split[3]); } else if (units == "angstrom") { - x = ANGSTROM2NM * boost::lexical_cast<double>(split[1]); - y = ANGSTROM2NM * boost::lexical_cast<double>(split[2]); - z = ANGSTROM2NM * boost::lexical_cast<double>(split[3]); + x = ANGSTROM2NM * stod(split[1]); + y = ANGSTROM2NM * stod(split[2]); + z = ANGSTROM2NM * stod(split[3]); } else { throw std::runtime_error( "Unit " + units + " in file " @@ -834,18 +834,18 @@ double pyy, pyz; double pzz; if (split.size() == 7) { - pxx = 1e-3 * boost::lexical_cast<double>(split[1]); - pxy = 1e-3 * boost::lexical_cast<double>(split[2]); - pxz = 1e-3 * boost::lexical_cast<double>(split[3]); - pyy = 1e-3 * boost::lexical_cast<double>(split[4]); - pyz = 1e-3 * boost::lexical_cast<double>(split[5]); - pzz = 1e-3 * boost::lexical_cast<double>(split[6]); + pxx = 1e-3 * stod(split[1]); + pxy = 1e-3 * stod(split[2]); + pxz = 1e-3 * stod(split[3]); + pyy = 1e-3 * stod(split[4]); + pyz = 1e-3 * stod(split[5]); + pzz = 1e-3 * stod(split[6]); P1 = matrix(vec(pxx,pxy,pxz), vec(pxy,pyy,pyz), vec(pxz,pyz,pzz)); } else if (split.size() == 2) { - pxx = 1e-3 * boost::lexical_cast<double>(split[1]); + pxx = 1e-3 * stod(split[1]); pxy = 0.0; pxz = 0.0; pyy = pxx; @@ -866,10 +866,10 @@ else { int lineRank = int( sqrt(Qs.size()) + 0.5 ); if (lineRank == 0) { - Q0_total += boost::lexical_cast<double>(split[0]); + Q0_total += stod(split[0]); } for (unsigned i = 0; i < split.size(); i++) { - double qXYZ = boost::lexical_cast<double>(split[i]); + double qXYZ = stod(split[i]); // Convert e*(a_0)^k to e*(nm)^k where k = rank double BOHR2NM = 0.0529189379; qXYZ *= pow(BOHR2NM, lineRank); // OVERRIDE diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/calculators/eimport.h new/ctp-1.5.1/src/libctp/calculators/eimport.h --- old/ctp-1.5/src/libctp/calculators/eimport.h 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/calculators/eimport.h 2019-11-21 03:37:03.000000000 +0100 @@ -111,8 +111,8 @@ assert(state_N == 0); assert(state_C*state_C == 1); - double e_N = boost::lexical_cast<double>(split[3]); - double e_C = boost::lexical_cast<double>(split[5]); + double e_N = stod(split[3]); + double e_C = stod(split[5]); seg->setEMpoles(state_N, e_N); seg->setEMpoles(state_C, e_C); @@ -128,9 +128,9 @@ assert(state_A == -1); assert(state_C == +1); - double e_N = boost::lexical_cast<double>(split[3]); - double e_A = boost::lexical_cast<double>(split[5]); - double e_C = boost::lexical_cast<double>(split[7]); + double e_N = stod(split[3]); + double e_A = stod(split[5]); + double e_C = stod(split[7]); seg->setEMpoles(state_N, e_N); seg->setEMpoles(state_A, e_A); diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/calculators/emultipole.h new/ctp-1.5.1/src/libctp/calculators/emultipole.h --- old/ctp-1.5/src/libctp/calculators/emultipole.h 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/calculators/emultipole.h 2019-11-21 03:37:03.000000000 +0100 @@ -989,14 +989,14 @@ double x, y, z; if (units == "bohr") { - x = BOHR2NM * boost::lexical_cast<double>(split[1]); - y = BOHR2NM * boost::lexical_cast<double>(split[2]); - z = BOHR2NM * boost::lexical_cast<double>(split[3]); + x = BOHR2NM * stod(split[1]); + y = BOHR2NM * stod(split[2]); + z = BOHR2NM * stod(split[3]); } else if (units == "angstrom") { - x = ANGSTROM2NM * boost::lexical_cast<double>(split[1]); - y = ANGSTROM2NM * boost::lexical_cast<double>(split[2]); - z = ANGSTROM2NM * boost::lexical_cast<double>(split[3]); + x = ANGSTROM2NM * stod(split[1]); + y = ANGSTROM2NM * stod(split[2]); + z = ANGSTROM2NM * stod(split[3]); } else { throw std::runtime_error( "Unit " + units + " in file " @@ -1020,7 +1020,7 @@ if (split.size() == 7) { warn_anisotropy = true; } - P1 = 1e-3 * boost::lexical_cast<double>(split[1]); + P1 = 1e-3 * stod(split[1]); thisPole->setPs(P1, state); useDefaultPs = false; } @@ -1031,12 +1031,12 @@ int lineRank = int( sqrt(thisPole->getQs(state).size()) + 0.5 ); if (lineRank == 0) { - Q0_total += boost::lexical_cast<double>(split[0]); + Q0_total += stod(split[0]); } for (unsigned int i = 0; i < split.size(); i++) { - double qXYZ = boost::lexical_cast<double>(split[i]); + double qXYZ = stod(split[i]); // Convert e*(a_0)^k to e*(nm)^k where k = rank double BOHR2NM = 0.0529189379; @@ -1141,9 +1141,9 @@ if (lineCount == 3) { assert( split.size() == 4 ); - double ox = boost::lexical_cast<double>( split[1] ); - double oy = boost::lexical_cast<double>( split[2] ); - double oz = boost::lexical_cast<double>( split[3] ); + double ox = stod( split[1] ); + double oy = stod( split[2] ); + double oz = stod( split[3] ); cube[0] = vec(ox, oy, oz); } @@ -1170,12 +1170,12 @@ if (lineCount == 4) { assert( split.size() == 4 ); - Nx = boost::lexical_cast<double>( split[0] ); + Nx = stod( split[0] ); ext2nm = (Nx > 0) ? BOHR2NM : ANGSTROM2NM; Nx = (Nx >= 0) ? Nx : -Nx; - double xx = ext2nm * boost::lexical_cast<double>( split[1] ); - double xy = ext2nm * boost::lexical_cast<double>( split[2] ); - double xz = ext2nm * boost::lexical_cast<double>( split[3] ); + double xx = ext2nm * stod( split[1] ); + double xy = ext2nm * stod( split[2] ); + double xz = ext2nm * stod( split[3] ); cube[2] = vec(xx, xy, xz); } @@ -1183,12 +1183,12 @@ if (lineCount == 5) { assert( split.size() == 4 ); - Ny = boost::lexical_cast<double>( split[0] ); + Ny = stod( split[0] ); ext2nm = (Ny > 0) ? BOHR2NM : ANGSTROM2NM; Ny = (Ny >= 0) ? Ny : -Ny; - double yx = ext2nm * boost::lexical_cast<double>( split[1] ); - double yy = ext2nm * boost::lexical_cast<double>( split[2] ); - double yz = ext2nm * boost::lexical_cast<double>( split[3] ); + double yx = ext2nm * stod( split[1] ); + double yy = ext2nm * stod( split[2] ); + double yz = ext2nm * stod( split[3] ); cube[3] = vec(yx, yy, yz); } @@ -1196,12 +1196,12 @@ if (lineCount == 6) { assert( split.size() == 4 ); - Nz = boost::lexical_cast<double>( split[0] ); + Nz = stod( split[0] ); ext2nm = (Nz > 0) ? BOHR2NM : ANGSTROM2NM; Nz = (Nz >= 0) ? Nz : -Nz; - double zx = ext2nm * boost::lexical_cast<double>( split[1] ); - double zy = ext2nm * boost::lexical_cast<double>( split[2] ); - double zz = ext2nm * boost::lexical_cast<double>( split[3] ); + double zx = ext2nm * stod( split[1] ); + double zy = ext2nm * stod( split[2] ); + double zz = ext2nm * stod( split[3] ); cube[4] = vec(zx, zy, zz); cube[1] = vec(Nx, Ny, Nz); @@ -1650,9 +1650,9 @@ else { - double x = CONVERT2NM * boost::lexical_cast<double>(split[0]); - double y = CONVERT2NM * boost::lexical_cast<double>(split[1]); - double z = CONVERT2NM * boost::lexical_cast<double>(split[2]); + double x = CONVERT2NM * stod(split[0]); + double y = CONVERT2NM * stod(split[1]); + double z = CONVERT2NM * stod(split[2]); gridPoints.push_back(vec(x,y,z)); } diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/calculators/emultipole_stdal.h new/ctp-1.5.1/src/libctp/calculators/emultipole_stdal.h --- old/ctp-1.5/src/libctp/calculators/emultipole_stdal.h 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/calculators/emultipole_stdal.h 2019-11-21 03:37:03.000000000 +0100 @@ -672,14 +672,14 @@ double x, y, z; if (units == "bohr") { - x = BOHR2NM * boost::lexical_cast<double>(split[1]); - y = BOHR2NM * boost::lexical_cast<double>(split[2]); - z = BOHR2NM * boost::lexical_cast<double>(split[3]); + x = BOHR2NM * stod(split[1]); + y = BOHR2NM * stod(split[2]); + z = BOHR2NM * stod(split[3]); } else if (units == "angstrom") { - x = ANGSTROM2NM * boost::lexical_cast<double>(split[1]); - y = ANGSTROM2NM * boost::lexical_cast<double>(split[2]); - z = ANGSTROM2NM * boost::lexical_cast<double>(split[3]); + x = ANGSTROM2NM * stod(split[1]); + y = ANGSTROM2NM * stod(split[2]); + z = ANGSTROM2NM * stod(split[3]); } else { throw std::runtime_error( "Unit " + units + " in file " @@ -700,7 +700,7 @@ // 'P', dipole polarizability else if ( split[0] == "P" && split.size() == 2 ) { - P1 = 1e-3 * boost::lexical_cast<double>(split[1]); + P1 = 1e-3 * stod(split[1]); thisPole->setPs(P1, state); useDefaultPs = false; } @@ -711,12 +711,12 @@ int lineRank = int( sqrt(thisPole->getQs(state).size()) + 0.5 ); if (lineRank == 0) { - Q0_total += boost::lexical_cast<double>(split[0]); + Q0_total += stod(split[0]); } for (unsigned int i = 0; i < split.size(); i++) { - double qXYZ = boost::lexical_cast<double>(split[i]); + double qXYZ = stod(split[i]); // Convert e*(a_0)^k to e*(nm)^k where k = rank double BOHR2NM = 0.0529189379; @@ -816,9 +816,9 @@ if (lineCount == 3) { assert( split.size() == 4 ); - double ox = boost::lexical_cast<double>( split[1] ); - double oy = boost::lexical_cast<double>( split[2] ); - double oz = boost::lexical_cast<double>( split[3] ); + double ox = stod( split[1] ); + double oy = stod( split[2] ); + double oz = stod( split[3] ); cube[0] = vec(ox, oy, oz); } @@ -845,12 +845,12 @@ if (lineCount == 4) { assert( split.size() == 4 ); - Nx = boost::lexical_cast<double>( split[0] ); + Nx = stod( split[0] ); ext2nm = (Nx > 0) ? BOHR2NM : ANGSTROM2NM; Nx = (Nx >= 0) ? Nx : -Nx; - double xx = ext2nm * boost::lexical_cast<double>( split[1] ); - double xy = ext2nm * boost::lexical_cast<double>( split[2] ); - double xz = ext2nm * boost::lexical_cast<double>( split[3] ); + double xx = ext2nm * stod( split[1] ); + double xy = ext2nm * stod( split[2] ); + double xz = ext2nm * stod( split[3] ); cube[2] = vec(xx, xy, xz); } @@ -858,12 +858,12 @@ if (lineCount == 5) { assert( split.size() == 4 ); - Ny = boost::lexical_cast<double>( split[0] ); + Ny = stod( split[0] ); ext2nm = (Ny > 0) ? BOHR2NM : ANGSTROM2NM; Ny = (Ny >= 0) ? Ny : -Ny; - double yx = ext2nm * boost::lexical_cast<double>( split[1] ); - double yy = ext2nm * boost::lexical_cast<double>( split[2] ); - double yz = ext2nm * boost::lexical_cast<double>( split[3] ); + double yx = ext2nm * stod( split[1] ); + double yy = ext2nm * stod( split[2] ); + double yz = ext2nm * stod( split[3] ); cube[3] = vec(yx, yy, yz); } @@ -871,12 +871,12 @@ if (lineCount == 6) { assert( split.size() == 4 ); - Nz = boost::lexical_cast<double>( split[0] ); + Nz = stod( split[0] ); ext2nm = (Nz > 0) ? BOHR2NM : ANGSTROM2NM; Nz = (Nz >= 0) ? Nz : -Nz; - double zx = ext2nm * boost::lexical_cast<double>( split[1] ); - double zy = ext2nm * boost::lexical_cast<double>( split[2] ); - double zz = ext2nm * boost::lexical_cast<double>( split[3] ); + double zx = ext2nm * stod( split[1] ); + double zy = ext2nm * stod( split[2] ); + double zz = ext2nm * stod( split[3] ); cube[4] = vec(zx, zy, zz); cube[1] = vec(Nx, Ny, Nz); diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/calculators/eoutersphere.cc new/ctp-1.5.1/src/libctp/calculators/eoutersphere.cc --- old/ctp-1.5/src/libctp/calculators/eoutersphere.cc 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/calculators/eoutersphere.cc 2019-11-21 03:37:03.000000000 +0100 @@ -378,14 +378,14 @@ double x, y, z; if (units == "bohr") { - x = BOHR2NM * boost::lexical_cast<double>(split[1]); - y = BOHR2NM * boost::lexical_cast<double>(split[2]); - z = BOHR2NM * boost::lexical_cast<double>(split[3]); + x = BOHR2NM * stod(split[1]); + y = BOHR2NM * stod(split[2]); + z = BOHR2NM * stod(split[3]); } else if (units == "angstrom") { - x = ANGSTROM2NM * boost::lexical_cast<double>(split[1]); - y = ANGSTROM2NM * boost::lexical_cast<double>(split[2]); - z = ANGSTROM2NM * boost::lexical_cast<double>(split[3]); + x = ANGSTROM2NM * stod(split[1]); + y = ANGSTROM2NM * stod(split[2]); + z = ANGSTROM2NM * stod(split[3]); } else { throw std::runtime_error( "Unit " + units + " in file " @@ -409,7 +409,7 @@ if (split.size() == 7) { warn_anisotropy = true; } - P1 = 1e-3 * boost::lexical_cast<double>(split[1]); + P1 = 1e-3 * stod(split[1]); thisPole->setPs(P1, state); useDefaultPs = false; } @@ -420,12 +420,12 @@ int lineRank = int( sqrt(thisPole->getQs(state).size()) + 0.5 ); if (lineRank == 0) { - Q0_total += boost::lexical_cast<double>(split[0]); + Q0_total += stod(split[0]); } for (unsigned int i = 0; i < split.size(); i++) { - double qXYZ = boost::lexical_cast<double>(split[i]); + double qXYZ = stod(split[i]); // Convert e*(a_0)^k to e*(nm)^k where k = rank double BOHR2NM = 0.0529189379; diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/calculators/iimport.h new/ctp-1.5.1/src/libctp/calculators/iimport.h --- old/ctp-1.5/src/libctp/calculators/iimport.h 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/calculators/iimport.h 2019-11-21 03:37:03.000000000 +0100 @@ -192,7 +192,7 @@ } int e_h_1 = (split[2] == "e") ? -1 : +1; - double j2_1 = boost::lexical_cast<double>(split[3]); + double j2_1 = stod(split[3]); if (split.size() == 6) { @@ -201,7 +201,7 @@ cout << endl << "... ... Invalid line: " << line << flush; continue; } - double j2_2 = boost::lexical_cast<double>(split[5]); + double j2_2 = stod(split[5]); qmp->setJeff2(j2_2, e_h_2); qmp->setIsPathCarrier(true, e_h_2); @@ -295,9 +295,9 @@ split[0] == "!" || split[0].substr(0,1) == "!" ) { continue; } - double distance = boost::lexical_cast<double>(split[0]); - double mean = boost::lexical_cast<double>(split[1]); - double sigma = boost::lexical_cast<double>(split[2]); + double distance = stod(split[0]); + double mean = stod(split[1]); + double sigma = stod(split[2]); cout << " " << distance << " nm: " << mean << " +/- " << sigma << endl; distances.push_back(distance); means.push_back(mean); @@ -384,14 +384,14 @@ assert(TRANSPORT == "electron" || TRANSPORT == "hole"); STATE = (TRANSPORT == "electron") ? -1 : +1; if (_TI_tag == "J" || _TI_tag == "T_00") { - double J = boost::lexical_cast<double>(split[1]); + double J = stod(split[1]); qmpair->setJeff2(J*J, STATE); qmpair->setIsPathCarrier(1, STATE); printf("\n... ... ... J2(State = %+1d) = %4.7e", STATE, qmpair->getJeff2(STATE)); } else if (_TI_tag == "J_sq_degen" || _TI_tag == "J_sq_boltz") { - double J2 = boost::lexical_cast<double>(split[1]); + double J2 = stod(split[1]); qmpair->setJeff2(J2, STATE); qmpair->setIsPathCarrier(1, STATE); printf("\n... ... ... J2(State = %+1d) = %4.7e", diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/calculators/qmultipole.h new/ctp-1.5.1/src/libctp/calculators/qmultipole.h --- old/ctp-1.5/src/libctp/calculators/qmultipole.h 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/calculators/qmultipole.h 2019-11-21 03:37:03.000000000 +0100 @@ -945,9 +945,9 @@ if (lineCount == 3) { assert( split.size() == 4 ); - double ox = boost::lexical_cast<double>( split[1] ); - double oy = boost::lexical_cast<double>( split[2] ); - double oz = boost::lexical_cast<double>( split[3] ); + double ox = stod( split[1] ); + double oy = stod( split[2] ); + double oz = stod( split[3] ); cube[0] = vec(ox, oy, oz); } @@ -974,12 +974,12 @@ if (lineCount == 4) { assert( split.size() == 4 ); - Nx = boost::lexical_cast<double>( split[0] ); + Nx = stod( split[0] ); ext2nm = (Nx > 0) ? BOHR2NM : ANGSTROM2NM; Nx = (Nx >= 0) ? Nx : -Nx; - double xx = ext2nm * boost::lexical_cast<double>( split[1] ); - double xy = ext2nm * boost::lexical_cast<double>( split[2] ); - double xz = ext2nm * boost::lexical_cast<double>( split[3] ); + double xx = ext2nm * stod( split[1] ); + double xy = ext2nm * stod( split[2] ); + double xz = ext2nm * stod( split[3] ); cube[2] = vec(xx, xy, xz); } @@ -987,12 +987,12 @@ if (lineCount == 5) { assert( split.size() == 4 ); - Ny = boost::lexical_cast<double>( split[0] ); + Ny = stod( split[0] ); ext2nm = (Ny > 0) ? BOHR2NM : ANGSTROM2NM; Ny = (Ny >= 0) ? Ny : -Ny; - double yx = ext2nm * boost::lexical_cast<double>( split[1] ); - double yy = ext2nm * boost::lexical_cast<double>( split[2] ); - double yz = ext2nm * boost::lexical_cast<double>( split[3] ); + double yx = ext2nm * stod( split[1] ); + double yy = ext2nm * stod( split[2] ); + double yz = ext2nm * stod( split[3] ); cube[3] = vec(yx, yy, yz); } @@ -1000,12 +1000,12 @@ if (lineCount == 6) { assert( split.size() == 4 ); - Nz = boost::lexical_cast<double>( split[0] ); + Nz = stod( split[0] ); ext2nm = (Nz > 0) ? BOHR2NM : ANGSTROM2NM; Nz = (Nz >= 0) ? Nz : -Nz; - double zx = ext2nm * boost::lexical_cast<double>( split[1] ); - double zy = ext2nm * boost::lexical_cast<double>( split[2] ); - double zz = ext2nm * boost::lexical_cast<double>( split[3] ); + double zx = ext2nm * stod( split[1] ); + double zy = ext2nm * stod( split[2] ); + double zz = ext2nm * stod( split[3] ); cube[4] = vec(zx, zy, zz); cube[1] = vec(Nx, Ny, Nz); @@ -1325,9 +1325,9 @@ else { - double x = CONVERT2NM * boost::lexical_cast<double>(split[0]); - double y = CONVERT2NM * boost::lexical_cast<double>(split[1]); - double z = CONVERT2NM * boost::lexical_cast<double>(split[2]); + double x = CONVERT2NM * stod(split[0]); + double y = CONVERT2NM * stod(split[1]); + double z = CONVERT2NM * stod(split[2]); gridPoints.push_back(vec(x,y,z)); } diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/calculators/xmultipole.h new/ctp-1.5.1/src/libctp/calculators/xmultipole.h --- old/ctp-1.5/src/libctp/calculators/xmultipole.h 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/calculators/xmultipole.h 2019-11-21 03:37:03.000000000 +0100 @@ -893,14 +893,14 @@ double x, y, z; if (units == "bohr") { - x = BOHR2NM * boost::lexical_cast<double>(split[1]); - y = BOHR2NM * boost::lexical_cast<double>(split[2]); - z = BOHR2NM * boost::lexical_cast<double>(split[3]); + x = BOHR2NM * stod(split[1]); + y = BOHR2NM * stod(split[2]); + z = BOHR2NM * stod(split[3]); } else if (units == "angstrom") { - x = ANGSTROM2NM * boost::lexical_cast<double>(split[1]); - y = ANGSTROM2NM * boost::lexical_cast<double>(split[2]); - z = ANGSTROM2NM * boost::lexical_cast<double>(split[3]); + x = ANGSTROM2NM * stod(split[1]); + y = ANGSTROM2NM * stod(split[2]); + z = ANGSTROM2NM * stod(split[3]); } else { throw std::runtime_error( "Unit " + units + " in file " @@ -921,7 +921,7 @@ // 'P', dipole polarizability else if ( split[0] == "P" && split.size() == 2 ) { - P1 = 1e-3 * boost::lexical_cast<double>(split[1]); + P1 = 1e-3 * stod(split[1]); thisPole->setPs(P1, state); useDefaultPs = false; } @@ -932,12 +932,12 @@ int lineRank = int( sqrt(thisPole->getQs(state).size()) + 0.5 ); if (lineRank == 0) { - Q0_total += boost::lexical_cast<double>(split[0]); + Q0_total += stod(split[0]); } for (int i = 0; i < split.size(); i++) { - double qXYZ = boost::lexical_cast<double>(split[i]); + double qXYZ = stod(split[i]); // Convert e*(a_0)^k to e*(nm)^k where k = rank double BOHR2NM = 0.0529189379; diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/calculators/xmultipole2.h new/ctp-1.5.1/src/libctp/calculators/xmultipole2.h --- old/ctp-1.5/src/libctp/calculators/xmultipole2.h 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/calculators/xmultipole2.h 2019-11-21 03:37:03.000000000 +0100 @@ -1963,14 +1963,14 @@ double x, y, z; if (units == "bohr") { - x = BOHR2NM * boost::lexical_cast<double>(split[1]); - y = BOHR2NM * boost::lexical_cast<double>(split[2]); - z = BOHR2NM * boost::lexical_cast<double>(split[3]); + x = BOHR2NM * stod(split[1]); + y = BOHR2NM * stod(split[2]); + z = BOHR2NM * stod(split[3]); } else if (units == "angstrom") { - x = ANGSTROM2NM * boost::lexical_cast<double>(split[1]); - y = ANGSTROM2NM * boost::lexical_cast<double>(split[2]); - z = ANGSTROM2NM * boost::lexical_cast<double>(split[3]); + x = ANGSTROM2NM * stod(split[1]); + y = ANGSTROM2NM * stod(split[2]); + z = ANGSTROM2NM * stod(split[3]); } else { throw std::runtime_error( "Unit " + units + " in file " @@ -1991,7 +1991,7 @@ // 'P', dipole polarizability else if ( split[0] == "P" && split.size() == 2 ) { - P1 = 1e-3 * boost::lexical_cast<double>(split[1]); + P1 = 1e-3 * stod(split[1]); thisPole->setPs(P1, state); useDefaultPs = false; } @@ -2002,12 +2002,12 @@ int lineRank = int( sqrt(thisPole->getQs(state).size()) + 0.5 ); if (lineRank == 0) { - Q0_total += boost::lexical_cast<double>(split[0]); + Q0_total += stod(split[0]); } for (unsigned int i = 0; i < split.size(); i++) { - double qXYZ = boost::lexical_cast<double>(split[i]); + double qXYZ = stod(split[i]); // Convert e*(a_0)^k to e*(nm)^k where k = rank double BOHR2NM = 0.0529189379; diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/calculators/zmultipole.h new/ctp-1.5.1/src/libctp/calculators/zmultipole.h --- old/ctp-1.5/src/libctp/calculators/zmultipole.h 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/calculators/zmultipole.h 2019-11-21 03:37:03.000000000 +0100 @@ -938,9 +938,9 @@ if (lineCount == 3) { assert( split.size() == 4 ); - double ox = boost::lexical_cast<double>( split[1] ); - double oy = boost::lexical_cast<double>( split[2] ); - double oz = boost::lexical_cast<double>( split[3] ); + double ox = stod( split[1] ); + double oy = stod( split[2] ); + double oz = stod( split[3] ); cube[0] = vec(ox, oy, oz); } @@ -967,12 +967,12 @@ if (lineCount == 4) { assert( split.size() == 4 ); - Nx = boost::lexical_cast<double>( split[0] ); + Nx = stod( split[0] ); ext2nm = (Nx > 0) ? BOHR2NM : ANGSTROM2NM; Nx = (Nx >= 0) ? Nx : -Nx; - double xx = ext2nm * boost::lexical_cast<double>( split[1] ); - double xy = ext2nm * boost::lexical_cast<double>( split[2] ); - double xz = ext2nm * boost::lexical_cast<double>( split[3] ); + double xx = ext2nm * stod( split[1] ); + double xy = ext2nm * stod( split[2] ); + double xz = ext2nm * stod( split[3] ); cube[2] = vec(xx, xy, xz); } @@ -980,12 +980,12 @@ if (lineCount == 5) { assert( split.size() == 4 ); - Ny = boost::lexical_cast<double>( split[0] ); + Ny = stod( split[0] ); ext2nm = (Ny > 0) ? BOHR2NM : ANGSTROM2NM; Ny = (Ny >= 0) ? Ny : -Ny; - double yx = ext2nm * boost::lexical_cast<double>( split[1] ); - double yy = ext2nm * boost::lexical_cast<double>( split[2] ); - double yz = ext2nm * boost::lexical_cast<double>( split[3] ); + double yx = ext2nm * stod( split[1] ); + double yy = ext2nm * stod( split[2] ); + double yz = ext2nm * stod( split[3] ); cube[3] = vec(yx, yy, yz); } @@ -993,12 +993,12 @@ if (lineCount == 6) { assert( split.size() == 4 ); - Nz = boost::lexical_cast<double>( split[0] ); + Nz = stod( split[0] ); ext2nm = (Nz > 0) ? BOHR2NM : ANGSTROM2NM; Nz = (Nz >= 0) ? Nz : -Nz; - double zx = ext2nm * boost::lexical_cast<double>( split[1] ); - double zy = ext2nm * boost::lexical_cast<double>( split[2] ); - double zz = ext2nm * boost::lexical_cast<double>( split[3] ); + double zx = ext2nm * stod( split[1] ); + double zy = ext2nm * stod( split[2] ); + double zz = ext2nm * stod( split[3] ); cube[4] = vec(zx, zy, zz); cube[1] = vec(Nx, Ny, Nz); @@ -1322,9 +1322,9 @@ else { - double x = CONVERT2NM * boost::lexical_cast<double>(split[0]); - double y = CONVERT2NM * boost::lexical_cast<double>(split[1]); - double z = CONVERT2NM * boost::lexical_cast<double>(split[2]); + double x = CONVERT2NM * stod(split[0]); + double y = CONVERT2NM * stod(split[1]); + double z = CONVERT2NM * stod(split[2]); gridPoints.push_back(vec(x,y,z)); } diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/qmpackages/gaussian.cc new/ctp-1.5.1/src/libctp/qmpackages/gaussian.cc --- old/ctp-1.5/src/libctp/qmpackages/gaussian.cc 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/qmpackages/gaussian.cc 2019-11-21 03:37:03.000000000 +0100 @@ -412,7 +412,7 @@ _level = boost::lexical_cast<int>(results.front()); boost::replace_first(results.back(), "D", "e"); - _energies[ _level ] = boost::lexical_cast<double>( results.back() ); + _energies[ _level ] = stod( results.back() ); _levels++; } else { @@ -422,7 +422,7 @@ _coefficient.assign( _line, 0, 15 ); boost::trim( _coefficient ); boost::replace_first( _coefficient, "D", "e" ); - double coefficient = boost::lexical_cast<double>( _coefficient ); + double coefficient = stod( _coefficient ); _coefficients[ _level ].push_back( coefficient ); _line.erase(0, 15); } @@ -579,7 +579,7 @@ /*std::string::size_type HFX_pos = _line.find("ScaHFX="); if (HFX_pos != std::string::npos) { boost::algorithm::split(results, _line, boost::is_any_of("\t "), boost::algorithm::token_compress_on); - double _ScaHFX = boost::lexical_cast<double>(results.back()) ; + double _ScaHFX = stod(results.back()) ; _orbitals->setScaHFX( _ScaHFX ); CTP_LOG(logDEBUG,*_pLog) << "DFT with " << _ScaHFX << " of HF exchange!" << flush ; } */ @@ -728,11 +728,11 @@ string _coefficient = *iter; boost::replace_first( _coefficient, "D", "e" ); - //cout << boost::lexical_cast<double>( _coefficient ) << endl; + //cout << stod( _coefficient ) << endl; int _j_index = *_j_iter; - //_overlap( _i_index-1 , _j_index-1 ) = boost::lexical_cast<double>( _coefficient ); - overlap( _i_index-1 , _j_index-1 ) = boost::lexical_cast<double>( _coefficient ); + //_overlap( _i_index-1 , _j_index-1 ) = stod( _coefficient ); + overlap( _i_index-1 , _j_index-1 ) = stod( _coefficient ); _j_iter++; } @@ -836,9 +836,9 @@ vector<string>::iterator it_atom; it_atom = atom.end(); - double _z = boost::lexical_cast<double>( *(--it_atom) ); - double _y = boost::lexical_cast<double>( *(--it_atom) ); - double _x = boost::lexical_cast<double>( *(--it_atom) ); + double _z = stod( *(--it_atom) ); + double _y = stod( *(--it_atom) ); + double _x = stod( *(--it_atom) ); if ( _has_atoms == false ) { _orbitals->AddAtom( _atom_type, _x, _y, _z ); @@ -859,7 +859,7 @@ vector<string> energy; boost::algorithm::split(block, *coord_block, boost::is_any_of("\\"), boost::algorithm::token_compress_on); //boost::algorithm::split(energy, block[1], boost::is_any_of("="), boost::algorithm::token_compress_on); - //_orbitals->setQMEnergy( _conv_Hrt_eV * boost::lexical_cast<double> ( energy[1] ) ); + //_orbitals->setQMEnergy( _conv_Hrt_eV * stod( energy[1] ) ); map<string,string> properties; vector<string>::iterator block_it; for (block_it = block.begin(); block_it != block.end(); ++block_it) { @@ -872,7 +872,7 @@ //_orbitals->_has_atoms = true; //_orbitals->_has_qm_energy = true; if (properties.count("HF") > 0) { - double energy_hartree = boost::lexical_cast<double>(properties["HF"]); + double energy_hartree = stod(properties["HF"]); //_orbitals->setQMEnergy(_has_qm_energy = true; _orbitals-> setQMEnergy( _conv_Hrt_eV * energy_hartree ); CTP_LOG(logDEBUG, *_pLog) << "QM energy " << _orbitals->_qm_energy << flush; @@ -884,7 +884,7 @@ // boost::algorithm::split(energy, block[1], boost::is_any_of("="), boost::algorithm::token_compress_on); // cout << endl << energy[1] << endl; -// _orbitals->_qm_energy = _conv_Hrt_eV * boost::lexical_cast<double> ( energy[1] ); +// _orbitals->_qm_energy = _conv_Hrt_eV * stod( energy[1] ); // // CTP_LOG(logDEBUG, *_pLog) << "QM energy " << _orbitals->_qm_energy << flush; // _has_qm_energy = true; @@ -904,7 +904,7 @@ boost::algorithm::split(energy, block[1], boost::is_any_of("\t "), boost::algorithm::token_compress_on); // _orbitals->_has_self_energy = true; - _orbitals->setSelfEnergy( _conv_Hrt_eV * boost::lexical_cast<double> ( energy[1] ) ); + _orbitals->setSelfEnergy( _conv_Hrt_eV * stod( energy[1] ) ); CTP_LOG(logDEBUG, *_pLog) << "Self energy = " << _orbitals->getSelfEnergy() << flush; @@ -962,8 +962,8 @@ int _i_index = boost::lexical_cast<int>( _row[0] ); int _j_index = boost::lexical_cast<int>( _row[1] ); - //cout << "Vxc element [" << _i_index << ":" << _j_index << "] " << boost::lexical_cast<double>( _row[2] ) << endl; - _vxc( _i_index-1 , _j_index-1 ) = boost::lexical_cast<double>( _row[2] ); + //cout << "Vxc element [" << _i_index << ":" << _j_index << "] " << stod( _row[2] ) << endl; + _vxc( _i_index-1 , _j_index-1 ) = stod( _row[2] ); } CTP_LOG(logDEBUG,*_pLog) << "Done parsing" << flush; diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/qmpackages/nwchem.cc new/ctp-1.5.1/src/libctp/qmpackages/nwchem.cc --- old/ctp-1.5/src/libctp/qmpackages/nwchem.cc 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/qmpackages/nwchem.cc 2019-11-21 03:37:03.000000000 +0100 @@ -671,7 +671,7 @@ boost::algorithm::split(results, _line, boost::is_any_of("="), boost::algorithm::token_compress_on); string _energy = results.back(); boost::trim( _energy ); - _orbitals->setQMEnergy ( _conv_Hrt_eV * boost::lexical_cast<double>(_energy) ); + _orbitals->setQMEnergy ( _conv_Hrt_eV * stod(_energy) ); CTP_LOG(logDEBUG, *_pLog) << "QM energy " << _orbitals->getQMEnergy() << flush; _has_qm_energy = true; // _orbitals->_has_qm_energy = true; @@ -727,7 +727,7 @@ string _coefficient = *iter; int _j_index = *_j_iter; - _orbitals->_overlap( _i_index-1 , _j_index-1 ) = boost::lexical_cast<double>( _coefficient ); + _orbitals->_overlap( _i_index-1 , _j_index-1 ) = stod( _coefficient ); _j_iter++; } @@ -829,9 +829,9 @@ //int atom_number = boost::lexical_cast< int >( _row.at(0) ); string _atom_type = _row.at(1); - double _x = boost::lexical_cast<double>( _row.at(3) ); - double _y = boost::lexical_cast<double>( _row.at(4) ); - double _z = boost::lexical_cast<double>( _row.at(5) ); + double _x = stod( _row.at(3) ); + double _y = stod( _row.at(4) ); + double _z = stod( _row.at(5) ); //if ( tools::globals::verbose ) cout << "... ... " << atom_id << " " << atom_type << " " << atom_charge << endl; getline(_input_file, _line); boost::trim( _line ); @@ -868,7 +868,7 @@ boost::algorithm::split(energy, block[1], boost::is_any_of("\t "), boost::algorithm::token_compress_on); // _orbitals->_has_self_energy = true; - _orbitals->setSelfEnergy( _conv_Hrt_eV * boost::lexical_cast<double> ( energy[1] ) ); + _orbitals->setSelfEnergy( _conv_Hrt_eV * stod( energy[1] ) ); CTP_LOG(logDEBUG, *_pLog) << "Self energy " << _orbitals->getSelfEnergy() << flush; diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/qmpackages/turbomole.cc new/ctp-1.5.1/src/libctp/qmpackages/turbomole.cc --- old/ctp-1.5/src/libctp/qmpackages/turbomole.cc 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/qmpackages/turbomole.cc 2019-11-21 03:37:03.000000000 +0100 @@ -28,6 +28,7 @@ #include <boost/filesystem.hpp> #include <stdio.h> +#include <string> #include <iomanip> #include <sys/stat.h> @@ -368,7 +369,7 @@ _level = boost::lexical_cast<int>(results.front()); boost::replace_first(results[3], "D", "e"); - _energies[ _level ] = boost::lexical_cast<double>( results[3] ); + _energies[ _level ] = std::stod( results[3] ); _levels++; } else if ( dollar_pos == std::string::npos ) { @@ -378,7 +379,7 @@ _coefficient.assign( _line, 0, 20 ); boost::trim( _coefficient ); boost::replace_first( _coefficient, "D", "e" ); - double coefficient = boost::lexical_cast<double>( _coefficient ); + double coefficient = std::stod( _coefficient ); _coefficients[ _level ].push_back( coefficient ); _line.erase(0, 20); } @@ -611,10 +612,10 @@ //cout << " " << *it << endl; boost::trim( *it ); - double _coefficient = boost::lexical_cast<double>( *it ); + double _coefficient = std::stod( *it ); //cout << _i_index << ":" << _j_index << ":" << _coefficient << endl; - _orbitals->_overlap( _i_index , _j_index ) = boost::lexical_cast<double>( _coefficient ); + _orbitals->_overlap( _i_index , _j_index ) = ( _coefficient ); _j_index++; if ( _j_index > _i_index ) { diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/tools/pdb2map.h new/ctp-1.5.1/src/libctp/tools/pdb2map.h --- old/ctp-1.5/src/libctp/tools/pdb2map.h 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/tools/pdb2map.h 2019-11-21 03:37:03.000000000 +0100 @@ -366,9 +366,9 @@ try { - _xd = boost::lexical_cast<double>(_x); - _yd = boost::lexical_cast<double>(_y); - _zd = boost::lexical_cast<double>(_z); + _xd = stod(_x); + _yd = stod(_y); + _zd = stod(_z); _resNumInt = boost::lexical_cast<int>(_resNum); } catch(boost::bad_lexical_cast &) @@ -519,9 +519,9 @@ _resNumInt = boost::lexical_cast<int>(_resNum); //_atNumInt = boost::lexical_cast<int>(_atNum); - _xd = boost::lexical_cast<double>(_x); - _yd = boost::lexical_cast<double>(_y); - _zd = boost::lexical_cast<double>(_z); + _xd = stod(_x); + _yd = stod(_y); + _zd = stod(_z); } catch (boost::bad_lexical_cast &) { @@ -635,7 +635,7 @@ // first line, number of atoms in XYZ std::getline(_file, _line,'\n'); ba::trim(_line); - //int numXYZatoms = boost::lexical_cast<double>(_line); + //int numXYZatoms = stod(_line); } catch(boost::bad_lexical_cast &) { @@ -665,9 +665,9 @@ // try transform xyz coords to double double _xd(0),_yd(0),_zd(0); try{ - _xd = boost::lexical_cast<double>(_x); - _yd = boost::lexical_cast<double>(_y); - _zd = boost::lexical_cast<double>(_z); + _xd = stod(_x); + _yd = stod(_y); + _zd = stod(_z); } catch(boost::bad_lexical_cast &) { diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libctp/tools/pdb2top.h new/ctp-1.5.1/src/libctp/tools/pdb2top.h --- old/ctp-1.5/src/libctp/tools/pdb2top.h 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libctp/tools/pdb2top.h 2019-11-21 03:37:03.000000000 +0100 @@ -308,9 +308,9 @@ try { - _xd = boost::lexical_cast<double>(_x); - _yd = boost::lexical_cast<double>(_y); - _zd = boost::lexical_cast<double>(_z); + _xd = stod(_x); + _yd = stod(_y); + _zd = stod(_z); _resNumInt = boost::lexical_cast<int>(_resNum); } catch(boost::bad_lexical_cast &) @@ -458,9 +458,9 @@ _resNumInt = boost::lexical_cast<int>(_resNum); //_atNumInt = boost::lexical_cast<int>(_atNum); - _xd = boost::lexical_cast<double>(_x); - _yd = boost::lexical_cast<double>(_y); - _zd = boost::lexical_cast<double>(_z); + _xd = stod(_x); + _yd = stod(_y); + _zd = stod(_z); } catch (boost::bad_lexical_cast &) { diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/libmoo/fock.cc new/ctp-1.5.1/src/libmoo/fock.cc --- old/ctp-1.5/src/libmoo/fock.cc 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/libmoo/fock.cc 2019-11-21 03:37:03.000000000 +0100 @@ -87,12 +87,12 @@ vector<string>::iterator it= Mutok.begin(); for (; it != Mutok.end();++it) { - Mu.push_back(boost::lexical_cast<double>(*it)); + Mu.push_back(stod(*it)); } it= Betatok.begin(); for (; it != Betatok.end();++it) { - Beta.push_back(boost::lexical_cast<double>(*it)); + Beta.push_back(stod(*it)); } } diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn' '--exclude=.svnignore' old/ctp-1.5/src/tools/Md2QmEngine.cc new/ctp-1.5.1/src/tools/Md2QmEngine.cc --- old/ctp-1.5/src/tools/Md2QmEngine.cc 2019-01-28 03:11:11.000000000 +0100 +++ new/ctp-1.5.1/src/tools/Md2QmEngine.cc 2019-11-21 03:37:03.000000000 +0100 @@ -231,7 +231,7 @@ } // Mapping weight - double weight = boost::lexical_cast<double>(*it_atom_weight); + double weight = stod(*it_atom_weight); if (!hasQMPart && weight != 0) { cout << "ERROR: " << "Atom " << md_atom_name << " in residue " @@ -574,9 +574,9 @@ // Interesting information written here: e.g. 'C 0.000 0.000 0.000' atomCount++; string element = split[0]; - double x = boost::lexical_cast<double>( split[1] ) / 10.; //°A to NM - double y = boost::lexical_cast<double>( split[2] ) / 10.; - double z = boost::lexical_cast<double>( split[3] ) / 10.; + double x = stod( split[1] ) / 10.; //°A to NM + double y = stod( split[2] ) / 10.; + double z = stod( split[3] ) / 10.; vec qmPos = vec(x,y,z); pair<string, vec> qmTypePos(element, qmPos); ++++++ votca-ctp-manual-1.5.pdf -> votca-ctp-manual-1.5.1.pdf ++++++ (binary differes)
