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libcifpp
Commit c99de817 by Maarten L. Hekkelman
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documentation

parent 600c86a1
Showing with 143 additions and 144 deletions
CMakeLists.txt
...@@ -275,7 +275,7 @@ set(project_headers ...@@ -275,7 +275,7 @@ set(project_headers
add_library(cifpp ${project_sources} ${project_headers} ${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp) add_library(cifpp ${project_sources} ${project_headers} ${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp)
add_library(cifpp::cifpp ALIAS cifpp) add_library(cifpp::cifpp ALIAS cifpp)
generate_export_header(cifpp EXPORT_FILE_NAME cif++/exports.hpp) generate_export_header(cifpp EXPORT_FILE_NAME ${PROJECT_SOURCE_DIR}/include/cif++/exports.hpp)
if(BOOST_REGEX) if(BOOST_REGEX)
target_compile_definitions(cifpp PRIVATE USE_BOOST_REGEX=1 BOOST_REGEX_STANDALONE=1) target_compile_definitions(cifpp PRIVATE USE_BOOST_REGEX=1 BOOST_REGEX_STANDALONE=1)
......
docs/CMakeLists.txt
...@@ -2,11 +2,11 @@ find_package(Doxygen REQUIRED) ...@@ -2,11 +2,11 @@ find_package(Doxygen REQUIRED)
find_package(Sphinx REQUIRED) find_package(Sphinx REQUIRED)
# Find all the public headers # Find all the public headers
# get_target_property(MCFP_PUBLIC_HEADER_DIR libmcfp INTERFACE_INCLUDE_DIRECTORIES) # get_target_property(CIFPP_PUBLIC_HEADER_DIR libCIFPP INTERFACE_INCLUDE_DIRECTORIES)
set(MCFP_PUBLIC_HEADER_DIR ${PROJECT_SOURCE_DIR}/include) set(CIFPP_PUBLIC_HEADER_DIR ${PROJECT_SOURCE_DIR}/include)
file(GLOB_RECURSE MCFP_PUBLIC_HEADERS ${MCFP_PUBLIC_HEADER_DIR}/*.hpp) file(GLOB_RECURSE CIFPP_PUBLIC_HEADERS ${CIFPP_PUBLIC_HEADER_DIR}/*.hpp)
set(DOXYGEN_INPUT_DIR ${MCFP_PUBLIC_HEADER_DIR}) set(DOXYGEN_INPUT_DIR ${CIFPP_PUBLIC_HEADER_DIR})
set(DOXYGEN_OUTPUT_DIR ${CMAKE_CURRENT_BINARY_DIR}) set(DOXYGEN_OUTPUT_DIR ${CMAKE_CURRENT_BINARY_DIR})
set(DOXYGEN_INDEX_FILE ${DOXYGEN_OUTPUT_DIR}/xml/index.xml) set(DOXYGEN_INDEX_FILE ${DOXYGEN_OUTPUT_DIR}/xml/index.xml)
set(DOXYFILE_IN ${CMAKE_CURRENT_SOURCE_DIR}/Doxyfile.in) set(DOXYFILE_IN ${CMAKE_CURRENT_SOURCE_DIR}/Doxyfile.in)
...@@ -17,7 +17,7 @@ configure_file(${DOXYFILE_IN} ${DOXYFILE_OUT} @ONLY) ...@@ -17,7 +17,7 @@ configure_file(${DOXYFILE_IN} ${DOXYFILE_OUT} @ONLY)
file(MAKE_DIRECTORY ${DOXYGEN_OUTPUT_DIR}) #Doxygen won't create this for us file(MAKE_DIRECTORY ${DOXYGEN_OUTPUT_DIR}) #Doxygen won't create this for us
add_custom_command(OUTPUT ${DOXYGEN_INDEX_FILE} add_custom_command(OUTPUT ${DOXYGEN_INDEX_FILE}
DEPENDS ${MCFP_PUBLIC_HEADERS} ${DOXYFILE_OUT} DEPENDS ${CIFPP_PUBLIC_HEADERS} ${DOXYFILE_OUT}
COMMAND ${DOXYGEN_EXECUTABLE} ${DOXYFILE_OUT} COMMAND ${DOXYGEN_EXECUTABLE} ${DOXYFILE_OUT}
MAIN_DEPENDENCY ${DOXYFILE_OUT} ${DOXYFILE_IN} MAIN_DEPENDENCY ${DOXYFILE_OUT} ${DOXYFILE_IN}
COMMENT "Generating docs") COMMENT "Generating docs")
......
docs/Doxyfile.in
EXCLUDE_SYMBOLS = cif::detail::*, std* EXCLUDE_SYMBOLS = cif::detail::*, std*
FILE_PATTERNS = *.hpp FILE_PATTERNS = *.hpp
STRIP_FROM_PATH = @DOXYGEN_INPUT_DIR@
RECURSIVE = YES RECURSIVE = YES
GENERATE_XML = YES GENERATE_XML = YES
PREDEFINED += and=&& or=|| not=! PREDEFINED += and=&& or=|| not=!
PREDEFINED += CIFPP_EXPORT=
GENERATE_HTML = NO GENERATE_HTML = NO
GENERATE_TODOLIST = NO GENERATE_TODOLIST = NO
INPUT = @DOXYGEN_INPUT_DIR@ INPUT = @DOXYGEN_INPUT_DIR@
include/cif++/atom_type.hpp
...@@ -24,18 +24,18 @@ ...@@ -24,18 +24,18 @@
* SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*/ */
/// \file /// \file atom_type.hpp cif++/atom_type.hpp
/// This file contains information about all known elements /// This file contains information about all known elements
#pragma once #pragma once
#include "cif++/exports.hpp"
#include <cstdint> #include <cstdint>
#include <stdexcept> #include <stdexcept>
#include <string> #include <string>
#include "exports.hpp"
namespace cif namespace cif
{ {
...@@ -43,141 +43,138 @@ namespace cif ...@@ -43,141 +43,138 @@ namespace cif
enum atom_type : uint8_t enum atom_type : uint8_t
{ {
/// @cond Nn = 0, //< Unknown
Nn = 0, // Unknown
H = 1, //< Hydro­gen
H = 1, // Hydro­gen He = 2, //< He­lium
He = 2, // He­lium
Li = 3, //< Lith­ium
Li = 3, // Lith­ium Be = 4, //< Beryl­lium
Be = 4, // Beryl­lium B = 5, //< Boron
B = 5, // Boron C = 6, //< Carbon
C = 6, // Carbon N = 7, //< Nitro­gen
N = 7, // Nitro­gen O = 8, //< Oxy­gen
O = 8, // Oxy­gen F = 9, //< Fluor­ine
F = 9, // Fluor­ine Ne = 10, //< Neon
Ne = 10, // Neon
Na = 11, //< So­dium
Na = 11, // So­dium Mg = 12, //< Magne­sium
Mg = 12, // Magne­sium Al = 13, //< Alumin­ium
Al = 13, // Alumin­ium Si = 14, //< Sili­con
Si = 14, // Sili­con P = 15, //< Phos­phorus
P = 15, // Phos­phorus S = 16, //< Sulfur
S = 16, // Sulfur Cl = 17, //< Chlor­ine
Cl = 17, // Chlor­ine Ar = 18, //< Argon
Ar = 18, // Argon
K = 19, //< Potas­sium
K = 19, // Potas­sium Ca = 20, //< Cal­cium
Ca = 20, // Cal­cium Sc = 21, //< Scan­dium
Sc = 21, // Scan­dium Ti = 22, //< Tita­nium
Ti = 22, // Tita­nium V = 23, //< Vana­dium
V = 23, // Vana­dium Cr = 24, //< Chrom­ium
Cr = 24, // Chrom­ium Mn = 25, //< Manga­nese
Mn = 25, // Manga­nese Fe = 26, //< Iron
Fe = 26, // Iron Co = 27, //< Cobalt
Co = 27, // Cobalt Ni = 28, //< Nickel
Ni = 28, // Nickel Cu = 29, //< Copper
Cu = 29, // Copper Zn = 30, //< Zinc
Zn = 30, // Zinc Ga = 31, //< Gallium
Ga = 31, // Gallium Ge = 32, //< Germa­nium
Ge = 32, // Germa­nium As = 33, //< Arsenic
As = 33, // Arsenic Se = 34, //< Sele­nium
Se = 34, // Sele­nium Br = 35, //< Bromine
Br = 35, // Bromine Kr = 36, //< Kryp­ton
Kr = 36, // Kryp­ton
Rb = 37, //< Rubid­ium
Rb = 37, // Rubid­ium Sr = 38, //< Stront­ium
Sr = 38, // Stront­ium Y = 39, //< Yttrium
Y = 39, // Yttrium Zr = 40, //< Zirco­nium
Zr = 40, // Zirco­nium Nb = 41, //< Nio­bium
Nb = 41, // Nio­bium Mo = 42, //< Molyb­denum
Mo = 42, // Molyb­denum Tc = 43, //< Tech­netium
Tc = 43, // Tech­netium Ru = 44, //< Ruthe­nium
Ru = 44, // Ruthe­nium Rh = 45, //< Rho­dium
Rh = 45, // Rho­dium Pd = 46, //< Pallad­ium
Pd = 46, // Pallad­ium Ag = 47, //< Silver
Ag = 47, // Silver Cd = 48, //< Cad­mium
Cd = 48, // Cad­mium In = 49, //< Indium
In = 49, // Indium Sn = 50, //< Tin
Sn = 50, // Tin Sb = 51, //< Anti­mony
Sb = 51, // Anti­mony Te = 52, //< Tellurium
Te = 52, // Tellurium I = 53, //< Iodine
I = 53, // Iodine Xe = 54, //< Xenon
Xe = 54, // Xenon Cs = 55, //< Cae­sium
Cs = 55, // Cae­sium Ba = 56, //< Ba­rium
Ba = 56, // Ba­rium La = 57, //< Lan­thanum
La = 57, // Lan­thanum
Hf = 72, //< Haf­nium
Hf = 72, // Haf­nium Ta = 73, //< Tanta­lum
Ta = 73, // Tanta­lum W = 74, //< Tung­sten
W = 74, // Tung­sten Re = 75, //< Rhe­nium
Re = 75, // Rhe­nium Os = 76, //< Os­mium
Os = 76, // Os­mium Ir = 77, //< Iridium
Ir = 77, // Iridium Pt = 78, //< Plat­inum
Pt = 78, // Plat­inum Au = 79, //< Gold
Au = 79, // Gold Hg = 80, //< Mer­cury
Hg = 80, // Mer­cury Tl = 81, //< Thallium
Tl = 81, // Thallium Pb = 82, //< Lead
Pb = 82, // Lead Bi = 83, //< Bis­muth
Bi = 83, // Bis­muth Po = 84, //< Polo­nium
Po = 84, // Polo­nium At = 85, //< Asta­tine
At = 85, // Asta­tine Rn = 86, //< Radon
Rn = 86, // Radon Fr = 87, //< Fran­cium
Fr = 87, // Fran­cium Ra = 88, //< Ra­dium
Ra = 88, // Ra­dium Ac = 89, //< Actin­ium
Ac = 89, // Actin­ium
Rf = 104, //< Ruther­fordium
Rf = 104, // Ruther­fordium Db = 105, //< Dub­nium
Db = 105, // Dub­nium Sg = 106, //< Sea­borgium
Sg = 106, // Sea­borgium Bh = 107, //< Bohr­ium
Bh = 107, // Bohr­ium Hs = 108, //< Has­sium
Hs = 108, // Has­sium Mt = 109, //< Meit­nerium
Mt = 109, // Meit­nerium Ds = 110, //< Darm­stadtium
Ds = 110, // Darm­stadtium Rg = 111, //< Roent­genium
Rg = 111, // Roent­genium Cn = 112, //< Coper­nicium
Cn = 112, // Coper­nicium Nh = 113, //< Nihon­ium
Nh = 113, // Nihon­ium Fl = 114, //< Flerov­ium
Fl = 114, // Flerov­ium Mc = 115, //< Moscov­ium
Mc = 115, // Moscov­ium Lv = 116, //< Liver­morium
Lv = 116, // Liver­morium Ts = 117, //< Tenness­ine
Ts = 117, // Tenness­ine Og = 118, //< Oga­nesson
Og = 118, // Oga­nesson
Ce = 58, //< Cerium
Ce = 58, // Cerium Pr = 59, //< Praseo­dymium
Pr = 59, // Praseo­dymium Nd = 60, //< Neo­dymium
Nd = 60, // Neo­dymium Pm = 61, //< Prome­thium
Pm = 61, // Prome­thium Sm = 62, //< Sama­rium
Sm = 62, // Sama­rium Eu = 63, //< Europ­ium
Eu = 63, // Europ­ium Gd = 64, //< Gadolin­ium
Gd = 64, // Gadolin­ium Tb = 65, //< Ter­bium
Tb = 65, // Ter­bium Dy = 66, //< Dyspro­sium
Dy = 66, // Dyspro­sium Ho = 67, //< Hol­mium
Ho = 67, // Hol­mium Er = 68, //< Erbium
Er = 68, // Erbium Tm = 69, //< Thulium
Tm = 69, // Thulium Yb = 70, //< Ytter­bium
Yb = 70, // Ytter­bium Lu = 71, //< Lute­tium
Lu = 71, // Lute­tium
Th = 90, //< Thor­ium
Th = 90, // Thor­ium Pa = 91, //< Protac­tinium
Pa = 91, // Protac­tinium U = 92, //< Ura­nium
U = 92, // Ura­nium Np = 93, //< Neptu­nium
Np = 93, // Neptu­nium Pu = 94, //< Pluto­nium
Pu = 94, // Pluto­nium Am = 95, //< Ameri­cium
Am = 95, // Ameri­cium Cm = 96, //< Curium
Cm = 96, // Curium Bk = 97, //< Berkel­ium
Bk = 97, // Berkel­ium Cf = 98, //< Califor­nium
Cf = 98, // Califor­nium Es = 99, //< Einstei­nium
Es = 99, // Einstei­nium Fm = 100, //< Fer­mium
Fm = 100, // Fer­mium Md = 101, //< Mende­levium
Md = 101, // Mende­levium No = 102, //< Nobel­ium
No = 102, // Nobel­ium Lr = 103, //< Lawren­cium
Lr = 103, // Lawren­cium
D = 119, //< Deuterium
D = 119, // Deuterium
}; };
/// @endcond
// -------------------------------------------------------------------- // --------------------------------------------------------------------
/// An enum used to select the desired radius for an atom /// An enum used to select the desired radius for an atom
......
include/cif++/compound.hpp
...@@ -26,10 +26,12 @@ ...@@ -26,10 +26,12 @@
#pragma once #pragma once
/// \file This file contains the definition for the class compound, encapsulating /// \file compound.hpp cif++/compound.hpp
/// This file contains the definition for the class compound, encapsulating
/// the information found for compounds in the CCD. /// the information found for compounds in the CCD.
#include "cif++/atom_type.hpp" #include "cif++/atom_type.hpp"
#include "cif++/exports.hpp"
#include "cif++/point.hpp" #include "cif++/point.hpp"
#include <map> #include <map>
......
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