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// Copyright 2018 Global Phasing Ltd.
#include "gemmi/cif.hpp"
#include "gemmi/numb.hpp" // for as_number
#include "gemmi/dirwalk.hpp" // for CifWalk
#include "gemmi/util.hpp" // for replace_all
#include "gemmi/gz.hpp" // for MaybeGzipped
#include <cassert>
#include <cmath> // for INFINITY
#include <cstdio>
#include <algorithm> // for sort
#include <fstream>
#include <utility> // for pair
#include <string>
#include <map>
#include <vector>
#define GEMMI_PROG tags
#include "options.h"
namespace pegtl = tao::pegtl;
namespace cif = gemmi::cif;
namespace rules = gemmi::cif::rules;
namespace {
enum OptionIndex { CountFiles=4, Glob, Full, EntriesIdx, Sf };
const option::Descriptor Usage[] = {
{ NoOp, 0, "", "", Arg::None,
"Usage:\n " EXE_NAME " [options] FILE_OR_DIR[...]"
"\nList CIF tags with counts of blocks and values."},
CommonUsage[Help],
CommonUsage[Version],
CommonUsage[Verbose],
{ CountFiles, 0, "", "count-files", Arg::None,
" --count-files \tCount files instead of blocks." },
{ Glob, 0, "", "glob", Arg::Required,
" --glob=GLOB \tProcess files matching glob pattern.\n" },
{ NoOp, 0, "", "", Arg::None,
"Options for making https://project-gemmi.github.io/pdb-stats/tags.html" },
{ Full, 0, "", "full", Arg::None, " --full \tGather data for tags.html" },
{ EntriesIdx, 0, "", "entries-idx", Arg::Required,
" --entries-idx \tUse entries.idx to read more recent entries first." },
{ Sf, 0, "", "sf", Arg::None,
" --sf \t(for use with --entries-idx) Read SF mmCIF files." },
{ 0, 0, 0, 0, 0, 0 }
};
constexpr int ENUM_LIMIT = 20;
struct TagStats {
int file_count = 0;
int block_count = 0;
unsigned long total_count = 0;
int min_count = INT_MAX;
int max_count = 1;
bool in_this_file = false;
struct CountAndExample {
int count = 0;
std::string example;
void add(const std::string& block_name) {
if (count == 0)
example = block_name;
++count;
}
};
std::map<std::string, CountAndExample> values;
CountAndExample text;
CountAndExample multi_word;
CountAndExample single_word;
CountAndExample number;
double min_number = +INFINITY;
double max_number = -INFINITY;
void add_value(const std::string& raw, const std::string& block_name) {
assert(!cif::is_null(raw));
// compare with cif::as_string()
if (raw[0] == ';' && raw.size() > 2 && *(raw.end() - 2) == '\n') {
text.add(block_name);
} else if (raw[0] == '"' || raw[0] == '\'') {
if (raw.find(' ') == std::string::npos)
single_word.add(block_name);
else
multi_word.add(block_name);
} else {
double d = cif::as_number(raw);
if (std::isnan(d)) {
single_word.add(block_name);
} else {
number.add(block_name);
if (d < min_number)
min_number = d;
if (d > max_number)
max_number = d;
}
}
if (values.size() <= ENUM_LIMIT)
values[cif::as_string(raw)].add(block_name);
}
};
struct LoopInfo {
std::string tag;
int counter;
TagStats* stats_ptr;
};
struct Context {
std::map<std::string, TagStats> stats;
int total_blocks = 0;
int total_files = 0;
std::string block_name;
std::string tag;
std::vector<LoopInfo> loop_info;
size_t column = 0;
bool per_block = true;
bool full_output = false;
bool list_blocks = false;
};
template<typename Rule> struct Counter : pegtl::nothing<Rule> {};
template<> struct Counter<rules::datablockname> {
template<typename Input> static void apply(const Input& in, Context& ctx) {
ctx.block_name = in.string();
ctx.total_blocks++;
if (ctx.list_blocks)
std::fprintf(stderr, "+ processing block #%d: %s\n",
ctx.total_blocks, ctx.block_name.c_str());
}
};
template<> struct Counter<rules::str_global> {
template<typename Input> static void apply(const Input& in, Context& ctx) {
ctx.block_name = "[global]";
Counter<rules::datablockname>::apply(in, ctx);
}
};
// tag-value pairs
template<> struct Counter<rules::item_tag> {
template<typename Input> static void apply(const Input& in, Context& ctx) {
ctx.tag = in.string();
}
};
template<> struct Counter<rules::item_value> {
template<typename Input> static void apply(const Input& in, Context& ctx) {
if (!cif::is_null(in.string())) {
TagStats& st = ctx.stats[ctx.tag];
st.block_count++;
st.total_count++;
st.min_count = 1;
st.in_this_file = true;
if (ctx.full_output)
st.add_value(in.string(), ctx.block_name);
}
ctx.tag.clear();
}
};
// loops
template<> struct Counter<rules::loop_tag> {
template<typename Input> static void apply(const Input& in, Context& ctx) {
// map::emplace() does not invalidate references
auto iter = ctx.stats.emplace(in.string(), TagStats()).first;
ctx.loop_info.push_back(LoopInfo{iter->first, 0, &iter->second});
}
};
template<> struct Counter<rules::loop_value> {
template<typename Input> static void apply(const Input& in, Context& ctx) {
std::string raw_value = in.string();
if (!cif::is_null(raw_value)) {
LoopInfo& loop_info = ctx.loop_info[ctx.column];
loop_info.counter++;
if (ctx.full_output)
loop_info.stats_ptr->add_value(raw_value, ctx.block_name);
}
ctx.column++;
if (ctx.column == ctx.loop_info.size())
ctx.column = 0;
}
};
template<> struct Counter<rules::loop_end> {
template<typename Input> static void apply(const Input&, Context& ctx) {
for (auto& info : ctx.loop_info) {
TagStats& st = ctx.stats[info.tag];
int n = info.counter;
if (n != 0) {
st.block_count++;
st.total_count += n;
st.max_count = std::max(st.max_count, n);
st.min_count = std::min(st.min_count, n);
st.in_this_file = true;
}
}
ctx.column = 0;
ctx.loop_info.clear();
}
};
void print_value_count_for_tsv(const char* item, const TagStats::CountAndExample &val) {
std::printf("\t%d %s %s", val.count, val.example.c_str(), item);
}
void print_data_for_html(const Context& ctx) {
//std::printf("tag\tfiles\tnmin\tnavg\tnmax\n");
for (auto& item : ctx.stats) {
const TagStats& st = item.second;
if (st.block_count == 0)
continue;
double navg = double(st.total_count) / st.block_count;
double pc;
if (ctx.per_block)
pc = 100.0 * st.block_count / ctx.total_blocks;
else
pc = 100.0 * st.file_count / ctx.total_files;
std::printf("%s\t%.3f\t%d\t%.2f\t%d",
item.first.c_str(), pc, st.min_count, navg, st.max_count);
if (st.values.size() <= ENUM_LIMIT && st.text.count == 0) {
// sort by count
using Pair = std::pair<std::string, TagStats::CountAndExample>;
std::vector<Pair> pairs(st.values.begin(), st.values.end());
std::sort(pairs.begin(), pairs.end(), [](const Pair& a, const Pair& b) {
return a.second.count > b.second.count;
});
for (auto& pair : pairs) {
gemmi::replace_all(pair.first, "&", "&");
gemmi::replace_all(pair.first, "<", "<");
print_value_count_for_tsv(pair.first.c_str(), pair.second);
}
} else {
if (st.text.count != 0)
print_value_count_for_tsv("{text}", st.text);
if (st.multi_word.count != 0)
print_value_count_for_tsv("{line}", st.multi_word);
if (st.single_word.count != 0)
print_value_count_for_tsv("{word}", st.single_word);
if (st.number.count != 0) {
using namespace std;
char buf[64] = {0};
snprintf(buf, 63, "{%g - %g}", st.min_number, st.max_number);
print_value_count_for_tsv(buf, st.number);
}
}
std::printf("\n");
}
}
void print_tag_list(const Context& ctx) {
std::printf("tag\t%s-count\tvalue-count\n", ctx.per_block ? "block" : "file");
for (auto& item : ctx.stats) {
const TagStats& st = item.second;
if (st.block_count == 0)
continue;
int groups = ctx.per_block ? st.block_count : st.file_count;
std::printf("%s\t%d\t%lu\n", item.first.c_str(), groups, st.total_count);
}
}
void process(Context& ctx, const std::string& path) {
try {
gemmi::MaybeGzipped input(path);
if (input.is_stdin()) {
pegtl::cstream_input<> in(stdin, 16*1024, "stdin");
pegtl::parse<rules::file, Counter, cif::Errors>(in, ctx);
} else if (gemmi::CharArray mem = input.uncompress_into_buffer()) {
pegtl::memory_input<> in(mem.data(), mem.size(), path);
pegtl::parse<rules::file, Counter, cif::Errors>(in, ctx);
} else {
GEMMI_CIF_FILE_INPUT(in, path);
pegtl::parse<rules::file, Counter, cif::Errors>(in, ctx);
}
for (auto& item : ctx.stats)
if (item.second.in_this_file) {
item.second.file_count++;
item.second.in_this_file = false;
}
ctx.total_files++;
} catch (std::runtime_error &e) {
std::fprintf(stderr, "Error: %s\n", e.what());
// Some files can be incorrect, continue despite of it.
ctx.tag.clear();
ctx.column = 0;
ctx.loop_info.clear();
}
}
bool file_exists(const std::string& path) {
if (FILE *file = std::fopen(path.c_str(), "rb")) {
fclose(file);
return true;
}
return false;
}
} // anonymous namespace
int GEMMI_MAIN(int argc, char **argv) {
OptParser p(EXE_NAME);
p.simple_parse(argc, argv, Usage);
Context ctx;
ctx.full_output = p.options[Full];
ctx.per_block = !p.options[CountFiles];
ctx.list_blocks = p.options[Verbose];
if (p.options[EntriesIdx]) {
if (p.nonOptionsCount() != 1) {
std::fprintf(stderr, "Expected one argument with --entries-idx\n");
return 1;
}
// The entries.idx is read first so we can sort pdb entries
// in reverse chronological order.
std::vector<std::string> pdb_dates;
{
std::ifstream entries(p.options[EntriesIdx].arg);
std::string line;
while (std::getline(entries, line)) {
std::vector<std::string> tokens = gemmi::split_str(line, '\t');
if (tokens.size() < 3 || tokens[2].size() < 8)
continue;
const std::string& us_date = tokens[2];
std::string month = us_date.substr(0, 2);
std::string day = us_date.substr(3, 2);
std::string year = us_date.substr(6, 2);
std::string date = (year[0] > '5' ? "19" : "20") + year + month + day;
pdb_dates.push_back(date + tokens[0]);
}
}
std::sort(pdb_dates.begin(), pdb_dates.end(),
[](const std::string& a, const std::string& b) {return a > b; });
std::string top_dir = p.nonOption(0);
if (!top_dir.empty() && top_dir[top_dir.size() - 1] != '/')
top_dir += '/';
for (const std::string& str : pdb_dates) {
std::string lc = gemmi::to_lower(str.substr(8));
if (p.options[Sf]) {
std::string path = top_dir + lc.substr(1, 2) + "/r" + lc + "sf.ent.gz";
if (file_exists(path))
process(ctx, path);
} else {
process(ctx, top_dir + lc.substr(1, 2) + "/" + lc + ".cif.gz");
}
}
} else {
for (int i = 0; i < p.nonOptionsCount(); ++i) {
try { // DirWalk can throw
if (p.options[Glob])
for (const std::string& path : gemmi::GlobWalk(p.nonOption(i), p.options[Glob].arg))
process(ctx, path);
else
for (const std::string& path : gemmi::CifWalk(p.nonOption(i)))
process(ctx, path);
} catch (std::runtime_error &e) {
std::fprintf(stderr, "Error. %s.\n", e.what());
return 1;
}
}
}
if (p.options[Full])
print_data_for_html(ctx);
else
print_tag_list(ctx);
std::fprintf(stderr, "Tag count: %zu\n", ctx.stats.size());
std::fprintf(stderr, "Block count: %d\n", ctx.total_blocks);
std::fprintf(stderr, "File count: %d\n", ctx.total_files);
return 0;
}
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