ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

47
lib/colvars/colvargrid.cpp
View File

@ -103,6 +103,53 @@ std::ostream & colvar_grid_scalar::write_restart(std::ostream &os)
}
cvm::real colvar_grid_scalar::maximum_value() const
{
cvm::real max = data[0];
for (size_t i = 0; i < nt; i++) {
if (data[i] > max) max = data[i];
}
return max;
}
cvm::real colvar_grid_scalar::minimum_value() const
{
cvm::real min = data[0];
for (size_t i = 0; i < nt; i++) {
if (data[i] < min) min = data[i];
}
return min;
}
cvm::real colvar_grid_scalar::integral() const
{
cvm::real sum = 0.0;
for (size_t i = 0; i < nt; i++) {
sum += data[i];
}
cvm::real bin_volume = 1.0;
for (size_t id = 0; id < widths.size(); id++) {
bin_volume *= widths[id];
}
return bin_volume * sum;
}
cvm::real colvar_grid_scalar::entropy() const
{
cvm::real sum = 0.0;
for (size_t i = 0; i < nt; i++) {
sum += -1.0 * data[i] * std::log(data[i]);
}
cvm::real bin_volume = 1.0;
for (size_t id = 0; id < widths.size(); id++) {
bin_volume *= widths[id];
}
return bin_volume * sum;
}
colvar_grid_gradient::colvar_grid_gradient()
: colvar_grid<cvm::real>(), samples(NULL)