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/*
* CIF tokenizer
*
* All keys are canonicalized to lowercase
*
* (c) 2014 Schrodinger, Inc.
*/
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <algorithm>
#include <cassert>
#include <iostream>
#include <numeric>
#include <string>
#include <vector>
#include <variant>
#include "CifFile.h"
#include "File.h"
#include "MemoryDebug.h"
#include "strcasecmp.h"
#if !defined(_PYMOL_NO_MSGPACKC)
#include <msgpack.hpp>
#endif
namespace pymol {
namespace _cif_detail {
template <> const char* raw_to_typed(const char* s) { return s; }
template <> std::string raw_to_typed(const char* s) { return s; }
template <> char raw_to_typed(const char* s) { return s[0]; }
template <> int raw_to_typed(const char* s) { return atoi(s); }
/**
* Convert to floating point number, ignores uncertainty notation
* 1.23(45)e2 -> 1.23e2
*/
template <> double raw_to_typed(const char* s)
{
const char *close, *open = strchr(s, '(');
if (open && (close = strchr(open, ')'))) {
return atof(std::string(s, open - s).append(close + 1).c_str());
}
return atof(s);
}
template <> float raw_to_typed(const char* s)
{
return static_cast<float>(raw_to_typed<double>(s));
}
} // namespace _cif_detail
// basic IO and string handling
// Return true if "c" is whitespace or null
static bool iswhitespace0(char c) {
return strchr(" \t\r\n", c) ? true : false;
}
// Return true if "c" is whitespace
static bool iswhitespace(char c) {
return (c && iswhitespace0(c));
}
// Return true if "c" is line feed or carriage return
static bool islinefeed(char c) {
return (c == '\r' || c == '\n');
}
// Return true if "c" is line feed or carriage return or null
static bool islinefeed0(char c) {
return (!c || islinefeed(c));
}
// Return true if "c" is double or single quote
static bool isquote(char c) {
return (c == '"' || c == '\'');
}
// FreeBSD name conflict
#ifdef isspecial
#undef isspecial
#endif
// Return true if token is a STAR keyword
static bool isspecial(const char *token) {
return (token[0] == '_'
|| strncasecmp("data_", token, 5) == 0
|| strncasecmp("save_", token, 5) == 0
|| strcasecmp("loop_", token) == 0
|| strcasecmp("stop_", token) == 0
|| strcasecmp("global_", token) == 0);
}
// convert all chars to lowercase
static void tolowerinplace(char *p) {
for (; *p; p++) {
if (*p <= 'Z' && *p >= 'A')
*p -= 'Z' - 'z';
}
}
// CIF stuff
static const cif_array EMPTY_ARRAY(nullptr);
/*
* Class to store CIF loops. Only for parsing, do not use in any higher level
* reading functions.
*/
class cif_loop {
public:
int ncols;
int nrows;
const char **values;
// methods
const char * get_value_raw(int row, int col) const;
};
// get table value, return nullptr if indices out of bounds
const char * cif_loop::get_value_raw(int row, int col) const {
if (row >= nrows)
return nullptr;
return values[row * ncols + col];
}
// get the number of elements in this array
unsigned cif_array::size() const {
if (auto arr = std::get_if<cif_detail::cif_str_array>(&m_array)) {
return (arr->col == cif_detail::cif_str_array::NOT_IN_LOOP)
? 1
: arr->pointer.loop->nrows;
} else if (auto arr = std::get_if<cif_detail::bcif_array>(&m_array)) {
return arr->m_arr.size();
}
return 0;
}
/// Get array value, return nullptr if `pos >= size()` or value in ['.', '?']
const char* cif_detail::cif_str_array::get_value_raw(unsigned pos) const
{
if (col == NOT_IN_LOOP)
return (pos > 0) ? nullptr : pointer.value;
return pointer.loop->get_value_raw(pos, col);
}
// true if all values in ['.', '?']
bool cif_array::is_missing_all() const {
for (unsigned i = 0, n = size(); i != n; ++i) {
if (!is_missing(i))
return false;
}
return true;
}
/**
* Get a pointer to array or nullptr if not found
*
* Can lookup different aliases, the first one found is returned.
* Also supports an alias shortcut for the trivial case where mmCIF uses
* a colon and CIF uses an underscore: `get_arr("_foo?bar")` is identical to
* `get_arr("_foo.bar", "_foo_bar")`
*
* @param key data name, must be lower case
*/
const cif_array * cif_data::get_arr(const char * key) const {
if (auto data = std::get_if<pymol::cif_detail::cif_str_data>(&m_data)) {
const auto& dict = data->m_dict;
const char* p = strchr(key, '?');
std::remove_reference_t<decltype(dict)>::const_iterator it;
#ifndef NDEBUG
for (const char* q = key; *q; ++q) {
assert("key must be lower case" && !('Z' >= *q && *q >= 'A'));
}
#endif
// support alias shortcut: '?' matches '.' and '_'
if (p != nullptr) {
std::string tmp(key);
// replace '?' by '.' or '_'
tmp[p - key] = '.';
if ((it = dict.find(tmp.c_str())) != dict.end())
return &it->second;
tmp[p - key] = '_';
if ((it = dict.find(tmp.c_str())) != dict.end())
return &it->second;
} else {
if ((it = dict.find(key)) != dict.end())
return &it->second;
}
} else if (auto data = std::get_if<pymol::cif_detail::bcif_data>(&m_data)) {
const auto& dict = data->m_dict;
std::string_view keyView(key);
auto split_key = [](const char c) {
return c == '.' /*|| c == '_'*/ || c == '?';
};
auto splitTokenIt = std::find_if(keyView.begin(), keyView.end(), split_key);
if (splitTokenIt == keyView.end()) {
return nullptr;
}
auto dist = std::distance(keyView.begin(), splitTokenIt);
auto categoryView = keyView.substr(0, dist);
auto categoryStr = std::string(categoryView);
auto categoryIt = dict.find(categoryStr.c_str());
if (categoryIt == dict.end()) {
return nullptr;
}
auto& category = categoryIt->second;
auto columnView = keyView.substr(dist + 1);
auto columnStr = std::string(columnView);
auto columnIt = category.find(columnStr.c_str());
if (columnIt == category.end()) {
return nullptr;
}
return &columnIt->second;
}
return nullptr;
}
const char* cif_data::code() const
{
if (auto data = std::get_if<pymol::cif_detail::cif_str_data>(&m_data)) {
return data->m_code ? data->m_code : "";
}
return "";
}
const cif_array* cif_data::empty_array() {
return &EMPTY_ARRAY;
}
const cif_detail::cif_str_data* cif_data::get_saveframe(const char* code) const {
if (auto data = std::get_if<pymol::cif_detail::cif_str_data>(&m_data)) {
const auto& saveframes = data->m_saveframes;
auto it = saveframes.find(code);
if (it != saveframes.end())
return &it->second;
}
return nullptr;
}
bool cif_file::parse_file(const char* filename) {
char* contents = FileGetContents(filename, nullptr);
if (!contents) {
error(std::string("failed to read file ").append(filename).c_str());
return false;
}
return parse(std::move(contents));
}
bool cif_file::parse_string(const char* contents) {
return parse(std::move(mstrdup(contents)));
}
void cif_file::error(const char* msg) {
std::cout << "ERROR " << msg << std::endl;
}
// constructor
cif_file::cif_file(const char* filename, const char* contents_) {
if (contents_) {
parse_string(contents_);
} else if (filename) {
parse_file(filename);
}
}
// constructor
cif_file::cif_file() = default;
cif_file::cif_file(cif_file&&) = default;
// move assignment
cif_file& cif_file::operator=(cif_file&&) = default;
// destructor
cif_file::~cif_file() = default;
bool cif_file::parse(char*&& p) {
m_datablocks.clear();
m_tokens.clear();
m_contents.reset(p);
if (!p) {
error("parse(nullptr)");
return false;
}
auto& tokens = m_tokens;
char quote;
char prev = '\0';
std::vector<bool> keypossible;
// tokenize
while (true) {
while (iswhitespace(*p))
prev = *(p++);
if (!*p)
break;
if (*p == '#') {
while (!(islinefeed0(*++p)));
prev = *p;
} else if (isquote(*p)) { // will nullptr the closing quote
quote = *p;
keypossible.push_back(false);
tokens.push_back(p + 1);
while (*++p && !(*p == quote && iswhitespace0(p[1])));
if (*p)
*(p++) = 0;
prev = *p;
} else if (*p == ';' && islinefeed(prev)) {
// multi-line tokens start with ";" and end with "\n;"
// multi-line tokens cannot be keys, only values.
keypossible.push_back(false);
tokens.push_back(p + 1);
// advance until `\n;`
while (*++p && !(islinefeed(*p) && p[1] == ';'));
// step to next line and null the line feed
if (*p) {
*p = 0;
// \r\n on Windows)
if (p - 1 > tokens.back() && *(p - 1) == '\r') {
*(p - 1) = 0;
}
p += 2;
}
prev = ';';
} else { // will null the whitespace
char * q = p++;
while (!iswhitespace0(*p)) ++p;
prev = *p;
if (p - q == 1 && (*q == '?' || *q == '.')) {
// store values '.' (inapplicable) and '?' (unknown) as null-pointers
q = nullptr;
keypossible.push_back(false);
} else {
if (*p)
*(p++) = 0;
keypossible.push_back(true);
}
tokens.push_back(q);
}
}
cif_detail::cif_str_data* current_frame = nullptr;
std::vector<cif_detail::cif_str_data*> frame_stack;
std::unique_ptr<cif_data> global_block;
decltype(m_datablocks) datablocksnew;
// parse into dictionary
for (unsigned int i = 0, n = tokens.size(); i < n; i++) {
if (!keypossible[i]) {
error("expected key (1)");
return false;
} else if (tokens[i][0] == '_') {
if (!current_frame) {
error("missing data_ (unexpected data name)");
return false;
}
if (i + 1 == n) {
error("truncated");
return false;
}
tolowerinplace(tokens[i]);
current_frame->m_dict[tokens[i]].m_array = cif_detail::cif_str_array{};
auto& cif_arr = std::get<cif_detail::cif_str_array>(
current_frame->m_dict[tokens[i]].m_array);
cif_arr.set_value(tokens[i + 1]);
i++;
} else if (strcasecmp("loop_", tokens[i]) == 0) {
if (!current_frame) {
error("missing data_ (unexpected loop)");
return false;
}
int ncols = 0;
int nrows = 0;
cif_loop *loop = nullptr;
// loop data
loop = new cif_loop;
current_frame->m_loops.emplace_back(loop);
// columns
while (++i < n && keypossible[i] && tokens[i][0] == '_') {
tolowerinplace(tokens[i]);
current_frame->m_dict[tokens[i]].m_array = cif_detail::cif_str_array{};
auto& cif_arr = std::get<cif_detail::cif_str_array>(
current_frame->m_dict[tokens[i]].m_array);
cif_arr.set_loop(loop, ncols);
ncols++;
}
if (loop) {
// loop data
loop->values = (const char **) &tokens[i];
loop->ncols = ncols;
}
// rows
while (i < n && !(keypossible[i] && isspecial(tokens[i]))) {
i += ncols;
if (i > n) {
error("truncated loop");
return false;
}
nrows++;
}
// loop data
if (loop) {
loop->nrows = nrows;
}
i--;
} else if (strncasecmp("data_", tokens[i], 5) == 0) {
auto& new_data = datablocksnew[tokens[i] + 5];
new_data.m_data = cif_detail::cif_str_data();
current_frame = &std::get<cif_detail::cif_str_data>(new_data.m_data);
current_frame->m_code = tokens[i] + 5;
frame_stack = {current_frame};
} else if (strncasecmp("global_", tokens[i], 5) == 0) {
// STAR feature, not supported in CIF
auto new_data = new cif_data;
new_data->m_data = cif_detail::cif_str_data{};
current_frame = &std::get<cif_detail::cif_str_data>(new_data->m_data);
global_block.reset(new_data);
frame_stack = {current_frame};
} else if (strncasecmp("save_", tokens[i], 5) == 0) {
if (tokens[i][5]) {
// begin
if (!current_frame) {
error("top-level save_");
return false;
}
const char * key(tokens[i] + 5);
current_frame = ¤t_frame->m_saveframes[key];
frame_stack.push_back(current_frame);
} else {
// end
if (frame_stack.size() < 2) {
error("unexpected save_");
return false;
}
frame_stack.pop_back();
current_frame = frame_stack.back();
}
} else {
error("expected key (2)");
return false;
}
}
m_datablocks = std::move(datablocksnew);
return true;
}
#if !defined(_PYMOL_NO_MSGPACKC)
enum class DataTypes
{
Int8 = 1,
Int16 = 2,
Int32 = 3,
UInt8 = 4,
UInt16 = 5,
UInt32 = 6,
Float32 = 32,
Float64 = 33,
};
template <typename T>
void decodeAndPushBack(const std::vector<unsigned char>& bytes, std::size_t& i,
std::size_t size, std::vector<CifArrayElement>& result)
{
T value;
std::memcpy(&value, &bytes[i], size);
result.push_back(value);
}
static std::vector<CifArrayElement> byte_array_decode(const std::vector<unsigned char>& bytes, DataTypes dataType)
{
std::vector<CifArrayElement> result;
std::unordered_map<DataTypes, std::size_t> dataTypeSize = {
{DataTypes::Int8, sizeof(std::int8_t)},
{DataTypes::Int16, sizeof(std::int16_t)},
{DataTypes::Int32, sizeof(std::int32_t)},
{DataTypes::UInt8, sizeof(std::uint8_t)},
{DataTypes::UInt16, sizeof(std::uint16_t)},
{DataTypes::UInt32, sizeof(std::uint32_t)},
{DataTypes::Float32, sizeof(float)},
{DataTypes::Float64, sizeof(double)},
};
auto size = dataTypeSize[dataType];
for (std::size_t i = 0; i < bytes.size(); i += size) {
CifArrayElement valueVar;
switch (dataType) {
case DataTypes::Int8:
decodeAndPushBack<std::int8_t>(bytes, i, size, result);
break;
case DataTypes::Int16:
decodeAndPushBack<std::int16_t>(bytes, i, size, result);
break;
case DataTypes::Int32:
decodeAndPushBack<std::int32_t>(bytes, i, size, result);
break;
case DataTypes::UInt8:
decodeAndPushBack<std::uint8_t>(bytes, i, size, result);
break;
case DataTypes::UInt16:
decodeAndPushBack<std::uint16_t>(bytes, i, size, result);
break;
case DataTypes::UInt32:
decodeAndPushBack<std::uint32_t>(bytes, i, size, result);
break;
case DataTypes::Float32:
decodeAndPushBack<float>(bytes, i, size, result);
break;
case DataTypes::Float64:
decodeAndPushBack<double>(bytes, i, size, result);
break;
}
}
return result;
}
static std::vector<CifArrayElement> integer_packing_decode(
const std::vector<CifArrayElement>& packedInts, int byteCount, int srcSize,
bool isUnsigned)
{
std::vector<CifArrayElement> result(srcSize);
std::int32_t upperLimit;
if (isUnsigned) {
upperLimit = byteCount == 1 ? std::numeric_limits<std::uint8_t>::max()
: std::numeric_limits<std::uint16_t>::max();
} else {
upperLimit = byteCount == 1 ? std::numeric_limits<std::int8_t>::max()
: std::numeric_limits<std::int16_t>::max();
}
std::int32_t lowerLimit = -upperLimit - 1;
auto as_int = [isUnsigned, byteCount](auto&& elem) -> std::int32_t {
if (isUnsigned) {
return byteCount == 1 ? static_cast<std::int32_t>(std::get<std::uint8_t>(elem))
: static_cast<std::int32_t>(std::get<std::uint16_t>(elem));
} else {
return byteCount == 1 ? static_cast<std::int32_t>(std::get<std::int8_t>(elem))
: static_cast<std::int32_t>(std::get<std::int16_t>(elem));
}
};
auto at_limit = [isUnsigned, upperLimit, lowerLimit](std::int32_t t) -> bool {
return isUnsigned ? (t == upperLimit)
: (t == upperLimit || t == lowerLimit);
};
for (int i = 0, j = 0; i < packedInts.size(); ++i, ++j) {
std::int32_t value = 0;
std::int32_t t = as_int(packedInts[i]);
while (at_limit(t)) {
value += t;
t = as_int(packedInts[++i]);
}
value += t;
result[j] = value;
}
return result;
}
static std::vector<CifArrayElement> delta_decode(
std::vector<CifArrayElement>& data, std::int32_t origin, DataTypes srcType)
{
std::vector<CifArrayElement> result = data;
result[0] = origin;
auto add_int32_t = [](auto&& a, auto&& b) -> std::int32_t {
return std::get<std::int32_t>(a) + std::get<std::int32_t>(b);
};
std::inclusive_scan(result.begin(), result.end(), result.begin(), add_int32_t);
return result;
}
static std::vector<CifArrayElement> run_length_decode(
std::vector<CifArrayElement>& data, DataTypes srcType, int srcSize)
{
std::vector<CifArrayElement> result;
for (std::size_t i = 0; i < data.size(); i += 2) {
auto item = std::get<std::int32_t>(data[i]);
auto count = std::get<std::int32_t>(data[i + 1]);
for (std::int32_t j = 0; j < count; j++) {
result.push_back(item);
}
}
return result;
}
static std::vector<CifArrayElement> fixed_array_decode(
std::vector<CifArrayElement>& data, int factor, DataTypes srcType)
{
std::vector<CifArrayElement> result = data;
auto div_int32_t = [factor, srcType](auto&& a) -> auto {
return srcType == DataTypes::Float32
? std::get<std::int32_t>(a) / static_cast<float>(factor)
: std::get<std::int32_t>(a) / static_cast<double>(factor);
};
std::transform(data.begin(), data.end(), result.begin(), div_int32_t);
return result;
}
static std::vector<CifArrayElement> interval_quant_decode(
std::vector<CifArrayElement>& data, double min, double max, int numSteps,
DataTypes srcType)
{
std::vector<CifArrayElement> result = data;
auto delta = (max - min) / (numSteps - 1);
std::transform(data.begin(), data.end(), result.begin(),
[min, delta](auto&& a) -> double {
return min + std::get<std::int32_t>(a) * delta;
});
return result;
}
static std::vector<CifArrayElement> parse_bcif_decode(
const std::vector<unsigned char>& rawData,
std::vector<std::map<std::string, msgpack::object>>& dataEncoding);
static std::vector<CifArrayElement> string_array_decode(
const std::vector<unsigned char>& data,
std::vector<std::map<std::string, msgpack::object>>& indicesEncoding,
const std::string& stringData, const std::vector<unsigned char>& offsets,
std::vector<std::map<std::string, msgpack::object>>& offsetEncoding)
{
auto decodedOffsets = parse_bcif_decode(offsets, offsetEncoding);
auto indices = parse_bcif_decode(data, indicesEncoding);
std::vector<CifArrayElement> result;
result.reserve(indices.size());
std::vector<std::string> strings = {""};
strings.reserve(decodedOffsets.size());
for (int i = 1; i < decodedOffsets.size(); i++) {
auto start = std::get<std::int32_t>(decodedOffsets[i - 1]);
auto end = std::get<std::int32_t>(decodedOffsets[i]);
auto str = stringData.substr(start, end - start);
strings.push_back(str);
}
for (int i = 0; i < indices.size(); i++) {
auto index = std::get<std::int32_t>(indices[i]);
result.push_back(strings[index + 1]);
}
return result;
}
static void parse_bcif_decode_kind(const std::string& kind,
const std::vector<unsigned char>& rawData,
std::vector<CifArrayElement>& result,
std::map<std::string, msgpack::object>& dataEncoding)
{
if (kind == "ByteArray") {
auto type = dataEncoding["type"].as<int>();
result = byte_array_decode(rawData, static_cast<DataTypes>(type));
} else if (kind == "FixedPoint") {
auto factor = dataEncoding["factor"].as<int>();
auto srcType = dataEncoding["srcType"].as<int>();
result = fixed_array_decode(result, factor, static_cast<DataTypes>(srcType));
} else if (kind == "IntervalQuantization") {
auto min = dataEncoding["min"].as<float>();
auto max = dataEncoding["max"].as<float>();
auto numSteps = dataEncoding["numSteps"].as<float>();
auto srcType = dataEncoding["srcType"].as<int>();
result = interval_quant_decode(result, min, max, numSteps, static_cast<DataTypes>(srcType));
} else if (kind == "RunLength") {
auto srcType = dataEncoding["srcType"].as<int>();
auto srcSize = dataEncoding["srcSize"].as<int>();
result = run_length_decode(result, static_cast<DataTypes>(srcType), srcSize);
} else if (kind == "Delta") {
auto origin = dataEncoding["origin"].as<int>();
auto srcType = dataEncoding["srcType"].as<int>();
result = delta_decode(result, origin, static_cast<DataTypes>(srcType));
} else if (kind == "IntegerPacking") {
auto byteCount = dataEncoding["byteCount"].as<int>();
auto srcSize = dataEncoding["srcSize"].as<int>();
auto isUnsigned = dataEncoding["isUnsigned"].as<bool>();
result = integer_packing_decode(result, byteCount, srcSize, isUnsigned);
} else if (kind == "StringArray") {
auto indicesEncoding = dataEncoding["dataEncoding"].as<std::vector<std::map<std::string, msgpack::object>>>();
auto stringData = dataEncoding["stringData"].as<std::string>();
auto offsets = dataEncoding["offsets"].as<std::vector<unsigned char>>();
auto offsetEncoding = dataEncoding["offsetEncoding"].as<std::vector<std::map<std::string, msgpack::object>>>();
result = string_array_decode(rawData, indicesEncoding, stringData, offsets, offsetEncoding);
}
}
static std::vector<CifArrayElement> parse_bcif_decode(const std::vector<unsigned char>& rawData,
std::vector<std::map<std::string, msgpack::object>>& dataEncoding)
{
std::vector<CifArrayElement> result;
for (auto it = std::rbegin(dataEncoding); it != std::rend(dataEncoding); ++it) {
auto& dataEncode = *it;
parse_bcif_decode_kind(
dataEncode["kind"].as<std::string>(), rawData, result, dataEncode);
}
return result;
}
bool cif_file::parse_bcif(const char* bytes, std::size_t size)
{
m_datablocks.clear();
m_tokens.clear();
auto oh = msgpack::unpack(bytes, size);
auto msgobj = oh.get();
auto dict = msgobj.as<std::map<std::string, msgpack::object>>();
auto dataBlocksRaw = dict["dataBlocks"].as<std::vector<msgpack::object>>();
for (const auto& block : dataBlocksRaw) {
auto blockMap = block.as<std::map<std::string, msgpack::object>>();
auto header = blockMap["header"].as<std::string>();
auto categoriesRaw = blockMap["categories"].as<std::vector<msgpack::object>>();
auto& categoriesData = m_datablocks[header].m_data.emplace<pymol::cif_detail::bcif_data>();
for (const auto& category : categoriesRaw) {
auto categoryMap = category.as<std::map<std::string, msgpack::object>>();
auto categoryName = categoryMap["name"].as<std::string>();
std::transform(categoryName.begin(), categoryName.end(),
categoryName.begin(), ::tolower);
auto columnsRaw = categoryMap["columns"].as<std::vector<msgpack::object>>();
auto& columns = categoriesData.m_dict[categoryName];
for (const auto& column : columnsRaw) {
auto columnMap = column.as<std::map<std::string, msgpack::object>>();
auto columnName = columnMap["name"].as<std::string>();
std::transform(columnName.begin(), columnName.end(),
columnName.begin(), ::tolower);
auto dataRaw = columnMap["data"].as<std::map<std::string, msgpack::object>>();
auto dataData = dataRaw["data"].as<std::vector<unsigned char>>();
auto dataEncoding = dataRaw["encoding"].as<std::vector<std::map<std::string, msgpack::object>>>();
columns[columnName] = parse_bcif_decode(dataData, dataEncoding);
}
}
}
return true;
}
#else
bool cif_file::parse_bcif(const char* bytes, std::size_t size)
{
return false;
}
#endif // !defined(_PYMOL_NO_MSGPACKC)
} // namespace pymol
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