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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14004 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-09-08 23:38:11 +00:00
parent 11d819482c
commit 942cce877b
7 changed files with 80 additions and 127 deletions
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72
lib/colvars/colvargrid.cpp
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@ -24,31 +24,6 @@ colvar_grid_count::colvar_grid_count(std::vector<colvar *> &colvars,
: colvar_grid<size_t>(colvars, def_count, 1)
{}
std::istream & colvar_grid_count::read_restart(std::istream &is)
{
size_t const start_pos = is.tellg();
std::string key, conf;
if ((is >> key) && (key == std::string("grid_parameters"))) {
is.seekg(start_pos, std::ios::beg);
is >> colvarparse::read_block("grid_parameters", conf);
parse_params(conf);
} else {
cvm::log("Grid parameters are missing in the restart file, using those from the configuration.\n");
is.seekg(start_pos, std::ios::beg);
}
read_raw(is);
return is;
}
std::ostream & colvar_grid_count::write_restart(std::ostream &os)
{
write_params(os);
write_raw(os);
return os;
}
colvar_grid_scalar::colvar_grid_scalar()
: colvar_grid<cvm::real>(), samples(NULL), grad(NULL)
{}
@ -79,30 +54,6 @@ colvar_grid_scalar::~colvar_grid_scalar()
}
}
std::istream & colvar_grid_scalar::read_restart(std::istream &is)
{
size_t const start_pos = is.tellg();
std::string key, conf;
if ((is >> key) && (key == std::string("grid_parameters"))) {
is.seekg(start_pos, std::ios::beg);
is >> colvarparse::read_block("grid_parameters", conf);
parse_params(conf);
} else {
cvm::log("Grid parameters are missing in the restart file, using those from the configuration.\n");
is.seekg(start_pos, std::ios::beg);
}
read_raw(is);
return is;
}
std::ostream & colvar_grid_scalar::write_restart(std::ostream &os)
{
write_params(os);
write_raw(os);
return os;
}
cvm::real colvar_grid_scalar::maximum_value() const
{
cvm::real max = data[0];
@ -163,29 +114,6 @@ colvar_grid_gradient::colvar_grid_gradient(std::vector<colvar *> &colvars)
: colvar_grid<cvm::real>(colvars, 0.0, colvars.size()), samples(NULL)
{}
std::istream & colvar_grid_gradient::read_restart(std::istream &is)
{
size_t const start_pos = is.tellg();
std::string key, conf;
if ((is >> key) && (key == std::string("grid_parameters"))) {
is.seekg(start_pos, std::ios::beg);
is >> colvarparse::read_block("grid_parameters", conf);
parse_params(conf);
} else {
cvm::log("Grid parameters are missing in the restart file, using those from the configuration.\n");
is.seekg(start_pos, std::ios::beg);
}
read_raw(is);
return is;
}
std::ostream & colvar_grid_gradient::write_restart(std::ostream &os)
{
write_params(os);
write_raw(os);
return os;
}
void colvar_grid_gradient::write_1D_integral(std::ostream &os)
{
cvm::real bin, min, integral;