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1382559dbe353ffb8361753c3d9d69d8c8c48a86
lammps/tools/lammps-shell/lammps-shell.cpp
Axel Kohlmeyer 1382559dbe adapt behavior of lammps-shell when passing filename without -in/-i flag 
To better handle the case of file association. We now split the path into
a directory and basename string and change the current working directory
to that directory and read the file with the basename.
This simplifies the .desktop file and makes the LAMMPS shell behave as
expected on Windows, too.
2020-10-23 20:42:24 -04:00

760 lines
23 KiB
C++
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// LAMMPS Shell. An improved interactive LAMMPS session with
// command line editing, history, TAB expansion and shell escapes
// Copyright (c) 2020 Axel Kohlmeyer <akohlmey@gmail.com>
// This software is distributed under the GNU General Public License.
#include "library.h"
#include "utils.h"
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include <ctime>
#include <fstream>
#include <iostream>
#include <string>
#include <vector>
#if !defined(_WIN32)
#include <unistd.h>
#else
#if !defined(WIN32_LEAN_AND_MEAN)
#define WIN32_LEAN_AND_MEAN
#endif
#include <io.h>
#include <windows.h>
#define chdir(x) _chdir(x)
#define getcwd(buf, len) _getcwd(buf, len)
#define isatty(x) _isatty(x)
#endif
#if !defined(_WIN32)
#include <signal.h>
#endif
#if defined(_OPENMP)
#include <omp.h>
#endif
#include <readline/history.h>
#include <readline/readline.h>
using namespace LAMMPS_NS;
char *omp_threads = nullptr;
const int buflen = 512;
char buf[buflen];
void *lmp = nullptr;
enum {
ATOM_STYLE,
INTEGRATE_STYLE,
MINIMIZE_STYLE,
PAIR_STYLE,
BOND_STYLE,
ANGLE_STYLE,
DIHEDRAL_STYLE,
IMPROPER_STYLE,
KSPACE_STYLE,
FIX_STYLE,
COMPUTE_STYLE,
REGION_STYLE,
DUMP_STYLE
};
const char *lmp_style[] = {"atom", "integrate", "minimize", "pair", "bond",
"angle", "dihedral", "improper", "kspace", "fix",
"compute", "region", "dump"};
enum { COMPUTE_ID, DUMP_ID, FIX_ID, MOLECULE_ID, REGION_ID, VARIABLE_ID };
const char *lmp_id[] = {"compute", "dump", "fix", "molecule", "region", "variable"};
std::vector<std::string> commands;
// this list of commands is generated by:
// grep '!strcmp(command,' ../../src/input.cpp | sed -e 's/^.*!strcmp(command,"\(.*\)".*$/"\1",/'
const char *cmdlist[] = {"clear",
"echo",
"if",
"include",
"jump",
"label",
"log",
"next",
"partition",
"print",
"python",
"quit",
"shell",
"variable",
"angle_coeff",
"angle_style",
"atom_modify",
"atom_style",
"bond_coeff",
"bond_style",
"bond_write",
"boundary",
"box",
"comm_modify",
"comm_style",
"compute",
"compute_modify",
"dielectric",
"dihedral_coeff",
"dihedral_style",
"dimension",
"dump",
"dump_modify",
"fix",
"fix_modify",
"group",
"improper_coeff",
"improper_style",
"kspace_modify",
"kspace_style",
"lattice",
"mass",
"min_modify",
"min_style",
"molecule",
"neigh_modify",
"neighbor",
"newton",
"package",
"pair_coeff",
"pair_modify",
"pair_style",
"pair_write",
"processors",
"region",
"reset_timestep",
"restart",
"run_style",
"special_bonds",
"suffix",
"thermo",
"thermo_modify",
"thermo_style",
"timestep",
"timer",
"uncompute",
"undump",
"unfix",
"units"};
static char *dupstring(const std::string &text)
{
int len = text.size() + 1;
char *copy = (char *)malloc(len);
strcpy(copy, text.c_str());
return copy;
}
static int save_history(std::string range, std::string file)
{
int from = history_base;
int to = from + history_length - 1;
if (!range.empty()) {
std::size_t found = range.find_first_of("-");
if (found == std::string::npos) { // only a single number
int num = strtol(range.c_str(), NULL, 10);
if ((num >= from) && (num <= to)) {
from = to = num;
} else
return 1;
} else { // range of numbers
if (found > 0) { // get number before '-'
int num = strtol(range.substr(0, found).c_str(), NULL, 10);
if ((num >= from) && (num <= to)) {
from = num;
} else
return 1;
}
if (range.size() > found + 1) { // get number after '-'
int num = strtol(range.substr(found + 1).c_str(), NULL, 10);
if ((num >= from) && (num <= to)) {
to = num;
} else
return 1;
}
}
std::ofstream out(file, std::ios::out | std::ios::trunc);
if (out.fail()) {
std::cerr << "'" << utils::getsyserror() << "' error when "
<< "trying to open file '" << file << "' for writing.\n";
return 0;
}
out << "# saved LAMMPS Shell history\n";
for (int i = from; i <= to; ++i) {
HIST_ENTRY *item = history_get(i);
if (item == nullptr) {
out.close();
return 1;
}
out << item->line << "\n";
}
out.close();
}
return 0;
}
template <int STYLE> char *style_generator(const char *text, int state)
{
static int idx, num, len;
if (!state) {
idx = 0;
num = lammps_style_count(lmp, lmp_style[STYLE]);
len = strlen(text);
}
while (idx < num) {
lammps_style_name(lmp, lmp_style[STYLE], idx, buf, buflen);
++idx;
if ((len == 0) || (strncmp(text, buf, len) == 0)) return dupstring(buf);
}
return nullptr;
}
template <int ID> char *id_generator(const char *text, int state)
{
static int idx, num, len;
if (!state) {
idx = 0;
num = lammps_id_count(lmp, lmp_id[ID]);
len = strlen(text);
}
while (idx < num) {
lammps_id_name(lmp, lmp_id[ID], idx, buf, buflen);
++idx;
if ((len == 0) || (strncmp(text, buf, len) == 0)) return dupstring(buf);
}
return nullptr;
}
template <int ID, char PREFIX> char *ref_generator(const char *text, int state)
{
char prefix[] = "X_";
prefix[0] = PREFIX;
if (strncmp(text, prefix, 2) == 0) {
char *id = id_generator<ID>(text + 2, state);
char *ref = nullptr;
if (id) {
ref = (char *)malloc(strlen(id) + 3);
if (ref) {
ref[0] = PREFIX;
ref[1] = '_';
ref[2] = 0;
strcat(ref, id);
}
free(id);
}
return ref;
}
return nullptr;
}
extern "C" {
#if !defined(_WIN32)
static void ctrl_c_handler(int)
#else
static BOOL WINAPI ctrl_c_handler(DWORD event)
#endif
{
#if defined(_WIN32)
if (event == CTRL_C_EVENT) {
#endif
if (lmp)
if (lammps_is_running(lmp)) lammps_force_timeout(lmp);
#if defined(_WIN32)
return TRUE;
}
return FALSE;
#endif
}
static char *cmd_generator(const char *text, int state)
{
static std::size_t idx, len;
if (!state) idx = 0;
len = strlen(text);
do {
if ((idx < commands.size()) && ((len == 0) || (commands[idx].substr(0, len) == text)))
return dupstring(commands[idx++]);
else
++idx;
} while (idx < commands.size());
return nullptr;
}
static char *compute_id_generator(const char *text, int state)
{
return id_generator<COMPUTE_ID>(text, state);
}
static char *compute_ref_generator(const char *text, int state)
{
return ref_generator<COMPUTE_ID, 'c'>(text, state);
}
static char *dump_id_generator(const char *text, int state)
{
return id_generator<DUMP_ID>(text, state);
}
static char *fix_id_generator(const char *text, int state)
{
return id_generator<FIX_ID>(text, state);
}
static char *fix_ref_generator(const char *text, int state)
{
return ref_generator<FIX_ID, 'f'>(text, state);
}
static char *variable_ref_generator(const char *text, int state)
{
return ref_generator<VARIABLE_ID, 'v'>(text, state);
}
static char *variable_expand_generator(const char *text, int state)
{
if (strncmp(text, "${", 2) == 0) {
char *id = id_generator<VARIABLE_ID>(text + 2, state);
char *ref = nullptr;
if (id) {
ref = (char *)malloc(strlen(id) + 4);
if (ref) {
ref[0] = '$';
ref[1] = '{';
ref[2] = 0;
strcat(ref, id);
strcat(ref, "}");
}
free(id);
}
return ref;
}
return nullptr;
}
static char *atom_generator(const char *text, int state)
{
return style_generator<ATOM_STYLE>(text, state);
}
static char *integrate_generator(const char *text, int state)
{
return style_generator<INTEGRATE_STYLE>(text, state);
}
static char *minimize_generator(const char *text, int state)
{
return style_generator<MINIMIZE_STYLE>(text, state);
}
static char *pair_generator(const char *text, int state)
{
return style_generator<PAIR_STYLE>(text, state);
}
static char *bond_generator(const char *text, int state)
{
return style_generator<BOND_STYLE>(text, state);
}
static char *angle_generator(const char *text, int state)
{
return style_generator<ANGLE_STYLE>(text, state);
}
static char *dihedral_generator(const char *text, int state)
{
return style_generator<DIHEDRAL_STYLE>(text, state);
}
static char *improper_generator(const char *text, int state)
{
return style_generator<IMPROPER_STYLE>(text, state);
}
static char *kspace_generator(const char *text, int state)
{
return style_generator<KSPACE_STYLE>(text, state);
}
static char *fix_generator(const char *text, int state)
{
return style_generator<FIX_STYLE>(text, state);
}
static char *compute_generator(const char *text, int state)
{
return style_generator<COMPUTE_STYLE>(text, state);
}
static char *region_generator(const char *text, int state)
{
return style_generator<REGION_STYLE>(text, state);
}
static char *dump_generator(const char *text, int state)
{
return style_generator<DUMP_STYLE>(text, state);
}
char *group_generator(const char *text, int state)
{
static int idx, num, len;
if (!state) {
idx = 0;
num = lammps_id_count(lmp, "group");
len = strlen(text);
}
while (idx < num) {
lammps_id_name(lmp, "group", idx, buf, buflen);
++idx;
if ((len == 0) || (strncmp(text, buf, len) == 0)) return dupstring(buf);
}
return nullptr;
}
static char **cmd_completion(const char *text, int start, int)
{
char **matches = nullptr;
// avoid segfaults
if (strlen(text) == 0) return matches;
if (start == 0) {
// match command names from the beginning of a line
matches = rl_completion_matches(text, cmd_generator);
} else {
// try to provide context specific matches
// first split the already completed text into words for position specific expansion
auto words = utils::split_words(std::string(rl_line_buffer).substr(0, start));
if (strncmp(text, "c_", 2) == 0) { // expand references to computes or fixes
matches = rl_completion_matches(text, compute_ref_generator);
} else if (strncmp(text, "f_", 2) == 0) {
matches = rl_completion_matches(text, fix_ref_generator);
} else if (strncmp(text, "v_", 2) == 0) {
matches = rl_completion_matches(text, variable_ref_generator);
} else if (strncmp(text, "${", 2) == 0) {
matches = rl_completion_matches(text, variable_expand_generator);
} else if (words.size() == 1) { // expand second word
if (words[0] == "atom_style") {
matches = rl_completion_matches(text, atom_generator);
} else if (words[0] == "pair_style") {
matches = rl_completion_matches(text, pair_generator);
} else if (words[0] == "bond_style") {
matches = rl_completion_matches(text, bond_generator);
} else if (words[0] == "angle_style") {
matches = rl_completion_matches(text, angle_generator);
} else if (words[0] == "dihedral_style") {
matches = rl_completion_matches(text, dihedral_generator);
} else if (words[0] == "improper_style") {
matches = rl_completion_matches(text, improper_generator);
} else if (words[0] == "kspace_style") {
matches = rl_completion_matches(text, kspace_generator);
} else if (words[0] == "run_style") {
matches = rl_completion_matches(text, integrate_generator);
} else if (words[0] == "min_style") {
matches = rl_completion_matches(text, minimize_generator);
} else if (words[0] == "compute_modify") {
matches = rl_completion_matches(text, compute_id_generator);
} else if (words[0] == "dump_modify") {
matches = rl_completion_matches(text, dump_id_generator);
} else if (words[0] == "fix_modify") {
matches = rl_completion_matches(text, fix_id_generator);
}
} else if (words.size() == 2) { // expand third word
// these commands have a group name as 3rd word
if ((words[0] == "fix") || (words[0] == "compute") || (words[0] == "dump")) {
matches = rl_completion_matches(text, group_generator);
} else if (words[0] == "region") {
matches = rl_completion_matches(text, region_generator);
}
} else if (words.size() == 3) { // expand fourth word
// style name is the fourth word
if (words[0] == "fix") {
matches = rl_completion_matches(text, fix_generator);
} else if (words[0] == "compute") {
matches = rl_completion_matches(text, compute_generator);
} else if (words[0] == "dump") {
matches = rl_completion_matches(text, dump_generator);
}
}
}
return matches;
}
} // end of extern "C"
static void init_commands()
{
// store internal commands
int ncmds = sizeof(cmdlist) / sizeof(const char *);
for (int i = 0; i < ncmds; ++i)
commands.push_back(cmdlist[i]);
// store optional commands from command styles
ncmds = lammps_style_count(lmp, "command");
for (int i = 0; i < ncmds; ++i) {
if (lammps_style_name(lmp, "command", i, buf, buflen)) commands.push_back(buf);
}
// store LAMMPS shell specific command names
commands.push_back("help");
commands.push_back("exit");
commands.push_back("pwd");
commands.push_back("cd");
commands.push_back("mem");
commands.push_back("source");
commands.push_back("history");
commands.push_back("clear_history");
commands.push_back("save_history");
// set name so there can be specific entries in ~/.inputrc
rl_readline_name = "lammps-shell";
rl_basic_word_break_characters = " \t\n\"\\'`@><=;|&(";
// attempt completions only if we are connected to a tty or are running tests.
// otherwise any tabs in redirected input will cause havoc.
const char *test_mode = getenv("LAMMPS_SHELL_TESTING");
if (test_mode) std::cout << "*TESTING* using LAMMPS Shell in test mode *TESTING*\n";
if (isatty(fileno(stdin)) || test_mode) {
rl_attempted_completion_function = cmd_completion;
} else {
rl_bind_key('\t', rl_insert);
}
// read saved history, but not in test mode.
if (!test_mode) read_history(".lammps_history");
#if !defined(_WIN32)
signal(SIGINT, ctrl_c_handler);
#else
SetConsoleCtrlHandler(ctrl_c_handler, TRUE);
#endif
}
static int help_cmd()
{
std::cout << "\nThis is the LAMMPS Shell. An interactive LAMMPS session with command \n"
"line editing, context aware command expansion, and history.\n\n"
"- Hit the TAB key any time to try to expand the current word\n"
"- Issue shell commands by prefixing them with '|' (Example: '|ls -la')\n"
"- Use the '!' character for bash-like history epansion. (Example: '!run)\n\n"
"A history of the session will be written to the a file '.lammps_history'\n"
"in the current working directory and - if present - this file will be\n"
"read at the beginning of the next session of the LAMMPS shell.\n\n"
"Additional information is at https://packages.lammps.org/lammps-shell.html\n\n";
return 0;
}
static int shell_end()
{
write_history(".lammps_history");
if (lmp) lammps_close(lmp);
lammps_mpi_finalize();
lmp = nullptr;
return 0;
}
static int shell_cmd(const std::string &cmd)
{
char *expansion;
char *text = dupstring(cmd);
int retval = history_expand(text, &expansion);
// history expansion error
if (retval < 0) {
free(text);
free(expansion);
std::cout << "History error: " << utils::getsyserror() << "\n";
return 1;
}
// use expanded or original text and add to history
if (retval > 0) {
free(text);
text = expansion;
} else
free(expansion);
add_history(text);
// only print, don't execute.
if (retval == 2) {
std::cout << text << "\n";
free(text);
return 0;
}
// check for commands particular to lammps-shell
auto words = utils::split_words(text);
if (words[0][0] == '|') {
int rv = system(text + 1);
free(text);
return rv;
} else if ((words[0] == "help") || (words[0] == "?")) {
free(text);
return help_cmd();
} else if (words[0] == "exit") {
free(text);
return shell_end();
} else if (words[0] == "source") {
lammps_file(lmp, words[1].c_str());
free(text);
return 0;
} else if ((words[0] == "pwd") || ((words[0] == "cd") && (words.size() == 1))) {
if (getcwd(buf, buflen)) std::cout << buf << "\n";
free(text);
return 0;
} else if (words[0] == "cd") {
std::string shellcmd = "shell ";
shellcmd += text;
lammps_command(lmp, shellcmd.c_str());
free(text);
return 0;
} else if (words[0] == "mem") {
double meminfo[3];
lammps_memory_usage(lmp, meminfo);
std::cout << "Memory usage. Current: " << meminfo[0] << " MByte, "
<< "Maximum : " << meminfo[2] << " MByte\n";
free(text);
return 0;
} else if (words[0] == "history") {
free(text);
HIST_ENTRY **list = history_list();
for (int i = 0; i < history_length; ++i) {
std::cout << i + history_base << ": " << list[i]->line << "\n";
}
return 0;
} else if (words[0] == "clear_history") {
free(text);
clear_history();
return 0;
} else if (words[0] == "save_history") {
free(text);
if (words.size() == 3) {
if (save_history(words[1], words[2]) != 0) {
int from = history_base;
int to = from + history_length - 1;
std::cerr << "Range error: min = " << from << " max = " << to << "\n";
return 1;
}
} else {
std::cerr << "Usage: save_history <range> <filename>\n";
return 1;
}
return 0;
}
lammps_command(lmp, text);
free(text);
return lammps_has_error(lmp);
}
int main(int argc, char **argv)
{
char *line;
std::string trimmed;
#if defined(_WIN32)
// Special hack for Windows: if the current working directory is
// the "system folder" (because that is where cmd.exe lives)
// switch to the user's documents directory. Avoid buffer overflow
// and skip this step if the path is too long for our buffer.
if (getcwd(buf, buflen)) {
if ((strstr(buf, "System32") || strstr(buf, "system32"))) {
char *drive = getenv("HOMEDRIVE");
char *path = getenv("HOMEPATH");
buf[0] = '\0';
int len = strlen("\\Documents");
if (drive) len += strlen(drive);
if (path) len += strlen(path);
if (len < buflen) {
if (drive) strcat(buf, drive);
if (path) strcat(buf, path);
strcat(buf, "\\Documents");
chdir(buf);
}
}
}
#endif
lammps_get_os_info(buf, buflen);
std::cout << "LAMMPS Shell version 1.1 OS: " << buf;
if (!lammps_config_has_exceptions())
std::cout << "WARNING: LAMMPS was compiled without exceptions\n"
"WARNING: The shell will terminate on errors.\n";
#if defined(_OPENMP)
int nthreads = omp_get_max_threads();
#else
int nthreads = 1;
#endif
// avoid OMP_NUM_THREADS warning and change the default behavior
// to use the maximum number of threads available since this is
// not intended to be run with MPI.
omp_threads = dupstring(std::string("OMP_NUM_THREADS=" + std::to_string(nthreads)));
putenv(omp_threads);
// handle the special case where the first argument is not a flag but a file
// this happens for example when using file type associations on Windows.
// in this case we save the pointer and remove it from argv.
// we also get the directory name and switch to that folder
std::string input_file;
if ((argc > 1) && (argv[1][0] != '-')) {
--argc;
input_file = utils::path_basename(argv[1]);
chdir(utils::path_dirname(input_file).c_str());
for (int i = 1; i < argc; ++i) argv[i] = argv[i+1];
}
lmp = lammps_open_no_mpi(argc, argv, nullptr);
if (lmp == nullptr) return 1;
using_history();
init_commands();
// pre-load an input file that was provided on the command line
if (!input_file.empty()) {
lammps_file(lmp, input_file.c_str());
} else {
for (int i = 0; i < argc; ++i) {
if ((strcmp(argv[i], "-in") == 0) || (strcmp(argv[i], "-i") == 0)) {
lammps_file(lmp, argv[i + 1]);
}
}
}
while (lmp != nullptr) {
line = readline("LAMMPS Shell> ");
if (!line) break;
trimmed = utils::trim(line);
if (trimmed.size() > 0) {
shell_cmd(trimmed);
}
free(line);
}
return shell_end();
}
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