| version 1.7 | version 1.8 |
|---|
| |
| /// -*- c++ -*- | // -*- c++ -*- |
| | |
| #include "colvarmodule.h" | #include "colvarmodule.h" |
| #include "colvarvalue.h" | #include "colvarvalue.h" |
| |
| } | } |
| | |
| colvar_grid_scalar::colvar_grid_scalar(std::vector<int> const &nx_i) | colvar_grid_scalar::colvar_grid_scalar(std::vector<int> const &nx_i) |
| : colvar_grid<cvm::real>(nx_i, 0.0, 1), samples(NULL) | : colvar_grid<cvm::real>(nx_i, 0.0, 1), samples(NULL), grad(NULL) |
| { | { |
| grad = new cvm::real[nd]; | grad = new cvm::real[nd]; |
| } | } |
| | |
| colvar_grid_scalar::colvar_grid_scalar(std::vector<colvar *> &colvars, bool margin) | colvar_grid_scalar::colvar_grid_scalar(std::vector<colvar *> &colvars, bool margin) |
| : colvar_grid<cvm::real>(colvars, 0.0, 1, margin), samples(NULL) | : colvar_grid<cvm::real>(colvars, 0.0, 1, margin), samples(NULL), grad(NULL) |
| { | { |
| grad = new cvm::real[nd]; | grad = new cvm::real[nd]; |
| } | } |
| |
| | |
| integral = 0.0; | integral = 0.0; |
| int_vals.push_back( 0.0 ); | int_vals.push_back( 0.0 ); |
| bin = 0.0; | |
| min = 0.0; | min = 0.0; |
| | |
| // correction for periodic colvars, so that the PMF is periodic | // correction for periodic colvars, so that the PMF is periodic |
| |
| corr = 0.0; | corr = 0.0; |
| } | } |
| | |
| for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix), bin += 1.0 ) { | for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) { |
| | |
| if (samples) { | if (samples) { |
| size_t const samples_here = samples->value(ix); | size_t const samples_here = samples->value(ix); |