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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13670 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-07-22 14:36:59 +00:00
parent f9b7502079
commit 6e40300d26
15 changed files with 246 additions and 56 deletions
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37
lib/colvars/colvarbias_histogram.cpp
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@ -11,7 +11,9 @@ colvarbias_histogram::colvarbias_histogram(std::string const &conf, char const *
grid(NULL), out_name("")
{
get_keyval(conf, "outputFile", out_name, std::string(""));
get_keyval(conf, "outputFileDX", out_name_dx, std::string(""));
get_keyval(conf, "outputFreq", output_freq, cvm::restart_out_freq);
/// with VMD, this may not be an error
// if ( output_freq == 0 ) {
// cvm::error("User required histogram with zero output frequency");
@ -74,9 +76,6 @@ colvarbias_histogram::colvarbias_histogram(std::string const &conf, char const *
/// Destructor
colvarbias_histogram::~colvarbias_histogram()
{
if (grid_os.is_open())
grid_os.close();
if (grid) {
delete grid;
grid = NULL;
@ -89,6 +88,9 @@ colvarbias_histogram::~colvarbias_histogram()
/// Update the grid
cvm::real colvarbias_histogram::update()
{
// update base class
colvarbias::update();
if (cvm::debug()) {
cvm::log("Updating histogram bias " + this->name);
}
@ -105,6 +107,13 @@ cvm::real colvarbias_histogram::update()
}
}
if (out_name_dx.size() == 0) {
if (cvm::step_relative() == 0) {
out_name_dx = cvm::output_prefix + "." + this->name + ".dx";
cvm::log("Histogram " + this->name + " will be written to file \"" + out_name_dx + "\"");
}
}
if (colvar_array_size == 0) {
// update indices for scalar values
size_t i;
@ -132,23 +141,39 @@ cvm::real colvarbias_histogram::update()
if (output_freq && (cvm::step_absolute() % output_freq) == 0) {
write_output_files();
}
return 0.0; // no bias energy for histogram
}
int colvarbias_histogram::write_output_files()
{
if (!has_data) {
// nothing to write
return COLVARS_OK;
}
if (out_name.size()) {
cvm::log("Writing the histogram file \""+out_name+"\".\n");
grid_os.open(out_name.c_str());
cvm::ofstream grid_os(out_name.c_str());
if (!grid_os.is_open()) {
cvm::error("Error opening histogram file " + out_name + " for writing");
cvm::error("Error opening histogram file " + out_name + " for writing.\n", FILE_ERROR);
}
// TODO add return code here
grid->write_multicol(grid_os);
grid_os.close();
}
if (out_name_dx.size()) {
cvm::log("Writing the histogram file \""+out_name_dx+"\".\n");
cvm::ofstream grid_os(out_name_dx.c_str());
if (!grid_os.is_open()) {
cvm::error("Error opening histogram file " + out_name_dx + " for writing.\n", FILE_ERROR);
}
// TODO add return code here
grid->write_opendx(grid_os);
grid_os.close();
}
return COLVARS_OK;
}