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removed file to correct place
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Zhang committed Aug 25, 2023
1 parent 388c6be commit 7d3b23e
Showing 1 changed file with 3 additions and 1 deletion.
4 changes: 3 additions & 1 deletion src/colvarcomp_torchann.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -109,6 +109,7 @@ void colvar::torchANN::calc_gradients() {

void colvar::torchANN::apply_force(colvarvalue const &force) {


for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
// If this CV us explicit gradients, then atomic gradients is already calculated
// We can apply the force to atom groups directly
Expand All @@ -118,7 +119,8 @@ void colvar::torchANN::apply_force(colvarvalue const &force) {
}
} else {
const colvarvalue& current_cv_value = cv[i_cv]->value();
colvarvalue cv_force(current_cv_value.type());
colvarvalue cv_force(current_cv_value);
cv_force.reset();
const cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv);
// get the initial index of this cvc
size_t l = cvc_indices[i_cv];
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