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Improved the parser.
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Now, comments and empty lines can be used for the &cell
and &kpoint fields.
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@ttadano
ttadano committed Feb 22, 2016
1 parent 72e2a7e commit c67fd5c
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Showing 2 changed files with 223 additions and 148 deletions.
125 changes: 78 additions & 47 deletions alm/input.cpp
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
/*
input.cpp
Copyright (c) 2014 Terumasa Tadano
Copyright (c) 2014, 2015, 2016 Terumasa Tadano
This file is distributed under the terms of the MIT license.
Please see the file 'LICENCE.txt' in the root directory
Expand Down Expand Up @@ -70,8 +70,6 @@ void Input::parce_input(int narg, char **arg)
}
parse_cutoff_radii();



if (alm->mode == "fitting") {
if (!locate_tag("&fitting")) {
error->exit("parse_input", "&fitting entry not found in the input file");
Expand Down Expand Up @@ -322,25 +320,89 @@ void Input::parse_cell_parameter()
int i, j;
double a;
double lavec_tmp[3][3];
std::string line;
std::string line_wo_comment, line_tmp;
std::vector<std::string> line_vec, line_split;
std::string::size_type pos_first_comment_tag;

line_vec.clear();

if (from_stdin) {
std::cin >> a;

std::cin >> lavec_tmp[0][0] >> lavec_tmp[1][0] >> lavec_tmp[2][0]; // a1
std::cin >> lavec_tmp[0][1] >> lavec_tmp[1][1] >> lavec_tmp[2][1]; // a2
std::cin >> lavec_tmp[0][2] >> lavec_tmp[1][2] >> lavec_tmp[2][2]; // a3
while (std::getline(std::cin, line)) {

// Ignore comment region
pos_first_comment_tag = line.find_first_of('#');

if (pos_first_comment_tag == std::string::npos) {
line_wo_comment = line;
} else {
line_wo_comment = line.substr(0, pos_first_comment_tag);
}

boost::trim_if(line_wo_comment, boost::is_any_of("\t "));

if (line_wo_comment.empty()) continue;
if (is_endof_entry(line_wo_comment)) break;

line_vec.push_back(line_wo_comment);
}

} else {
ifs_input >> a;
while (std::getline(ifs_input, line)) {

// Ignore comment region
pos_first_comment_tag = line.find_first_of('#');

if (pos_first_comment_tag == std::string::npos) {
line_wo_comment = line;
} else {
line_wo_comment = line.substr(0, pos_first_comment_tag);
}

boost::trim_if(line_wo_comment, boost::is_any_of("\t "));

ifs_input >> lavec_tmp[0][0] >> lavec_tmp[1][0] >> lavec_tmp[2][0]; // a1
ifs_input >> lavec_tmp[0][1] >> lavec_tmp[1][1] >> lavec_tmp[2][1]; // a2
ifs_input >> lavec_tmp[0][2] >> lavec_tmp[1][2] >> lavec_tmp[2][2]; // a3
if (line_wo_comment.empty()) continue;
if (is_endof_entry(line_wo_comment)) break;

line_vec.push_back(line_wo_comment);
}
}

if (line_vec.size() != 4) {
error->exit("parse_cell_parameter", "Too few or too much lines for the &cell field.\n \
The number of valid lines for the &cell field should be 4.");
}

for (i = 0; i < 4; ++i) {

line = line_vec[i];
boost::split(line_split, line, boost::is_any_of("\t "), boost::token_compress_on);

if (i == 0) {
// Lattice factor a
if (line_split.size() == 1) {
a = boost::lexical_cast<double>(line_split[0]);
} else {
error->exit("parse_cell_parameter", "Unacceptable format for &cell field.");
}

} else {
// Lattice vectors a1, a2, a3
if (line_split.size() == 3) {
for (j = 0; j < 3; ++j) {
lavec_tmp[j][i-1] = boost::lexical_cast<double>(line_split[j]);
}
} else {
error->exit("parse_cell_parameter", "Unacceptable format for &cell field.");
}
}
}

for (i = 0; i < 3; ++i) {
for (j = 0; j < 3; ++j) {
system->lavec[i][j] = a * lavec_tmp[i][j];
}
for (j = 0; j < 3; ++j) {
system->lavec[i][j] = a * lavec_tmp[i][j];
}
}
}

Expand All @@ -350,13 +412,7 @@ void Input::parse_interaction_vars()
int maxorder;
int *nbody_include;


// int interaction_type;
// bool is_longrange;
// std::string file_longrange;

std::vector<std::string> nbody_v;
// std::string str_allowed_list = "NORDER NBODY INTERTYPE";
std::string str_allowed_list = "NORDER NBODY";
std::string str_no_defaults = "NORDER";
std::vector<std::string> no_defaults;
Expand All @@ -375,22 +431,15 @@ void Input::parse_interaction_vars()

for (std::vector<std::string>::iterator it = no_defaults.begin(); it != no_defaults.end(); ++it) {
if (interaction_var_dict.find(*it) == interaction_var_dict.end()) {
error->exit("parse_interaction_vars", "The following variable is not found in &interaction input region: ", (*it).c_str());
error->exit("parse_interaction_vars",
"The following variable is not found in &interaction input region: ", (*it).c_str());
}
}

maxorder = boost::lexical_cast<int>(interaction_var_dict["NORDER"]);

if (maxorder < 1) error->exit("parse_interaction_vars", "maxorder has to be a positive integer");

// if (interaction_var_dict["INTERTYPE"].empty()) {
// interaction_type = 0;
// } else {
// interaction_type = boost::lexical_cast<int>(interaction_var_dict["INTERTYPE"]);
// }
// if (interaction_type < 0 || interaction_type > 3) error->exit("parse_general_vars", "INTERTYPE should be 0, 1, 2 or 3.");


memory->allocate(nbody_include, maxorder);

boost::split(nbody_v, interaction_var_dict["NBODY"], boost::is_space());
Expand All @@ -411,25 +460,7 @@ void Input::parse_interaction_vars()
error->warn("parce_input", "Harmonic interaction is always 2 body (except on-site 1 body)");
}


// if (interaction_var_dict["ILONG"].empty()) {
// is_longrange = false;
// } else {
// is_longrange = boost::lexical_cast<int>(interaction_var_dict["ILONG"]);
// }
//
// if (is_longrange) {
// if (interaction_var_dict["FLONG"].empty()) {
// error->exit("parse_interaction_vars", "FLONG is necessary when ILONG = 1");
// } else {
// file_longrange = interaction_var_dict["FLONG"];
// }
// } else {
// file_longrange = "";
// }

interaction->maxorder = maxorder;
// interaction->interaction_type = interaction_type;
memory->allocate(interaction->nbody_include, maxorder);

for (i = 0; i < maxorder; ++i) {
Expand Down

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