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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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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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44
lib/colvars/colvargrid.h
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@ -836,6 +836,32 @@ public:
}
/// \brief Read grid entry in restart file
std::istream & 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;
}
/// \brief Write grid entry in restart file
std::ostream & write_restart(std::ostream &os)
{
write_params(os);
write_raw(os);
return os;
}
/// \brief Write the grid data without labels, as they are
/// represented in memory
/// \param buf_size Number of values per line
@ -1106,12 +1132,6 @@ public:
return new_data[address(ix) + imult];
}
/// \brief Read the grid from a restart
std::istream & read_restart(std::istream &is);
/// \brief Write the grid to a restart
std::ostream & write_restart(std::ostream &os);
/// \brief Get the value from a formatted output and transform it
/// into the internal representation (it may have been rescaled or
/// manipulated)
@ -1240,12 +1260,6 @@ public:
has_data = true;
}
/// \brief Read the grid from a restart
std::istream & read_restart(std::istream &is);
/// \brief Write the grid to a restart
std::ostream & write_restart(std::ostream &os);
/// \brief Return the highest value
cvm::real maximum_value() const;
@ -1343,12 +1357,6 @@ public:
}
/// \brief Read the grid from a restart
std::istream & read_restart(std::istream &is);
/// \brief Write the grid to a restart
std::ostream & write_restart(std::ostream &os);
/// Compute and return average value for a 1D gradient grid
inline cvm::real average()
{