version 1.7 | version 1.8 |
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/// -*- c++ -*- | // -*- c++ -*- |
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#include "colvarmodule.h" | #include "colvarmodule.h" |
#include "colvarvalue.h" | #include "colvarvalue.h" |
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} | } |
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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]; |
} | } |
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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]; |
} | } |
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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; |
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// correction for periodic colvars, so that the PMF is periodic | // correction for periodic colvars, so that the PMF is periodic |
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corr = 0.0; | corr = 0.0; |
} | } |
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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)) { |
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if (samples) { | if (samples) { |
size_t const samples_here = samples->value(ix); | size_t const samples_here = samples->value(ix); |