git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13444 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2015-04-30 14:09:42 +00:00
parent 71df48bd6a
commit f539e43b22
22 changed files with 438 additions and 625 deletions

View File

@ -1,7 +1,4 @@
// -*- c++ -*-
/************************************************************************
* Headers for the ABF and histogram biases *
************************************************************************/
#ifndef COLVARBIAS_ABF_H
#define COLVARBIAS_ABF_H
@ -40,7 +37,7 @@ private:
bool hide_Jacobian;
size_t full_samples;
size_t min_samples;
/// frequency for updating output files (default: same as restartFreq?)
/// frequency for updating output files
int output_freq;
/// Write combined files with a history of all output data?
bool b_history_files;
@ -90,34 +87,5 @@ private:
std::ostream& write_restart(std::ostream&);
};
/// Histogram "bias" (does as the name says)
class colvarbias_histogram : public colvarbias {
public:
colvarbias_histogram(std::string const &conf, char const *key);
~colvarbias_histogram();
cvm::real update();
protected:
/// n-dim histogram
colvar_grid_count *grid;
std::vector<int> bin;
std::string out_name;
int output_freq;
/// If one or more of the variables are \link type_vector \endlink, treat them as arrays of this length
size_t colvar_array_size;
void write_grid();
cvm::ofstream grid_os; /// Stream for writing grid to disk
std::istream& read_restart(std::istream&);
std::ostream& write_restart(std::ostream&);
};
#endif