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Determine dl, dq or ds by compile-time template options
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@HanatoK
HanatoK committed Oct 15, 2024
1 parent 0f10a19 commit f9ade46
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Showing 4 changed files with 33 additions and 30 deletions.
41 changes: 22 additions & 19 deletions src/colvar_rotation_derivative.h
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Original file line number Diff line number Diff line change
Expand Up @@ -9,7 +9,7 @@
template <typename T, typename std::enable_if<std::is_same<T, cvm::atom_pos>::value, bool>::type = true>
inline void read_atom_coord(
size_t ia, const std::vector<T>& pos,
cvm::real* x, cvm::real* y, cvm::real* z) {
cvm::real* __restrict__ x, cvm::real* __restrict__ y, cvm::real* __restrict__ z) {
*x = pos[ia].x;
*y = pos[ia].y;
*z = pos[ia].z;
Expand All @@ -18,7 +18,7 @@ inline void read_atom_coord(
template <typename T, typename std::enable_if<std::is_same<T, cvm::atom>::value, bool>::type = true>
inline void read_atom_coord(
size_t ia, const std::vector<T>& pos,
cvm::real* x, cvm::real* y, cvm::real* z) {
cvm::real* __restrict__ x, cvm::real* __restrict__ y, cvm::real* __restrict__ z) {
*x = pos[ia].pos.x;
*y = pos[ia].pos.y;
*z = pos[ia].pos.z;
Expand Down Expand Up @@ -327,12 +327,13 @@ struct rotation_derivative {
* @param[out] dq0_out The output of derivative of Q
* @param[out] ds_out The output of derivative of overlap matrix S
*/
template <bool use_dl, bool use_dq, bool use_ds>
void calc_derivative_impl(
const cvm::rvector (&ds)[4][4],
cvm::rvector* const dl0_out,
cvm::vector1d<cvm::rvector>* const dq0_out,
cvm::matrix2d<cvm::rvector>* const ds_out) const {
if (ds_out != nullptr) {
cvm::rvector* __restrict__ const dl0_out,
cvm::vector1d<cvm::rvector>* __restrict__ const dq0_out,
cvm::matrix2d<cvm::rvector>* __restrict__ const ds_out) const {
if (use_ds) {
// this code path is for debug_gradients, so not necessary to unroll the loop
*ds_out = cvm::matrix2d<cvm::rvector>(4, 4);
for (int i = 0; i < 4; ++i) {
Expand All @@ -341,7 +342,7 @@ struct rotation_derivative {
}
}
}
if (dl0_out != nullptr) {
if (use_dl) {
/* manually loop unrolling of the following loop:
dl0_1.reset();
for (size_t i = 0; i < 4; i++) {
Expand All @@ -367,7 +368,7 @@ struct rotation_derivative {
tmp_Q0Q0[3][2] * ds[3][2] +
tmp_Q0Q0[3][3] * ds[3][3];
}
if (dq0_out != nullptr) {
if (use_dq) {
// we can skip this check if a fixed-size array is used
if (dq0_out->size() != 4) dq0_out->resize(4);
/* manually loop unrolling of the following loop:
Expand Down Expand Up @@ -462,11 +463,12 @@ struct rotation_derivative {
* @param[out] ds_1_out The output of derivative of overlap matrix S with
* respect to ia-th atom of group 1
*/
template <bool use_dl, bool use_dq, bool use_ds>
void calc_derivative_wrt_group1(
size_t ia, cvm::rvector* const dl0_1_out = nullptr,
cvm::vector1d<cvm::rvector>* const dq0_1_out = nullptr,
cvm::matrix2d<cvm::rvector>* const ds_1_out = nullptr) const {
if (dl0_1_out == nullptr && dq0_1_out == nullptr) return;
size_t ia, cvm::rvector* __restrict__ const dl0_1_out = nullptr,
cvm::vector1d<cvm::rvector>* __restrict__ const dq0_1_out = nullptr,
cvm::matrix2d<cvm::rvector>* __restrict__ const ds_1_out = nullptr) const {
// if (dl0_1_out == nullptr && dq0_1_out == nullptr) return;
cvm::real a2x, a2y, a2z;
// we can get rid of the helper function read_atom_coord if C++17 (constexpr) is available
read_atom_coord(ia, m_pos2, &a2x, &a2y, &a2z);
Expand All @@ -475,7 +477,7 @@ struct rotation_derivative {
{{ 0.0, a2z, -a2y}, { a2x, -a2y, -a2z}, { a2y, a2x, 0.0}, { a2z, 0.0, a2x}},
{{-a2z, 0.0, a2x}, { a2y, a2x, 0.0}, {-a2x, a2y, -a2z}, { 0.0, a2z, a2y}},
{{ a2y, -a2x, 0.0}, { a2z, 0.0, a2x}, { 0.0, a2z, a2y}, {-a2x, -a2y, a2z}}};
calc_derivative_impl(ds_1, dl0_1_out, dq0_1_out, ds_1_out);
calc_derivative_impl<use_dl, use_dq, use_ds>(ds_1, dl0_1_out, dq0_1_out, ds_1_out);
}
/*! @brief Calculate the derivatives of S, the leading eigenvalue L and
* the leading eigenvector Q with respect to `m_pos2`
Expand All @@ -487,11 +489,12 @@ struct rotation_derivative {
* @param[out] ds_2_out The output of derivative of overlap matrix S with
* respect to ia-th atom of group 2
*/
template <bool use_dl, bool use_dq, bool use_ds>
void calc_derivative_wrt_group2(
size_t ia, cvm::rvector* const dl0_2_out = nullptr,
cvm::vector1d<cvm::rvector>* const dq0_2_out = nullptr,
cvm::matrix2d<cvm::rvector>* const ds_2_out = nullptr) const {
if (dl0_2_out == nullptr && dq0_2_out == nullptr) return;
size_t ia, cvm::rvector* __restrict__ const dl0_2_out = nullptr,
cvm::vector1d<cvm::rvector>* __restrict__ const dq0_2_out = nullptr,
cvm::matrix2d<cvm::rvector>* __restrict__ const ds_2_out = nullptr) const {
// if (dl0_2_out == nullptr && dq0_2_out == nullptr) return;
cvm::real a1x, a1y, a1z;
// we can get rid of the helper function read_atom_coord if C++17 (constexpr) is available
read_atom_coord(ia, m_pos1, &a1x, &a1y, &a1z);
Expand All @@ -500,7 +503,7 @@ struct rotation_derivative {
{{ 0.0, -a1z, a1y}, { a1x, -a1y, -a1z}, { a1y, a1x, 0.0}, { a1z, 0.0, a1x}},
{{ a1z, 0.0, -a1x}, { a1y, a1x, 0.0}, {-a1x, a1y, -a1z}, { 0.0, a1z, a1y}},
{{-a1y, a1x, 0.0}, { a1z, 0.0, a1x}, { 0.0, a1z, a1y}, {-a1x, -a1y, a1z}}};
calc_derivative_impl(ds_2, dl0_2_out, dq0_2_out, ds_2_out);
calc_derivative_impl<use_dl, use_dq, use_ds>(ds_2, dl0_2_out, dq0_2_out, ds_2_out);
}
};

Expand Down Expand Up @@ -564,7 +567,7 @@ void debug_gradients(
// cvm::real const &a1x = pos1[ia].x;
// cvm::real const &a1y = pos1[ia].y;
// cvm::real const &a1z = pos1[ia].z;
deriv.calc_derivative_wrt_group2(ia, &dl0_2, &dq0_2, &ds_2);
deriv.template calc_derivative_wrt_group2<true, true, true>(ia, &dl0_2, &dq0_2, &ds_2);
// make an infitesimal move along each cartesian coordinate of
// this atom, and solve again the eigenvector problem
for (size_t comp = 0; comp < 3; comp++) {
Expand Down
2 changes: 1 addition & 1 deletion src/colvaratoms.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1283,7 +1283,7 @@ void cvm::atom_group::calc_fit_forces_impl(
fitting_force_grad += atom_grad;
}
if (B_ag_rotate) {
rot_deriv->calc_derivative_wrt_group1(j, nullptr, &dq0_1);
rot_deriv->calc_derivative_wrt_group1<false, true, false>(j, nullptr, &dq0_1);
// multiply by {\partial q}/\partial\vec{x}_j and add it to the fit gradients
fitting_force_grad += sum_dxdq[0] * dq0_1[0] +
sum_dxdq[1] * dq0_1[1] +
Expand Down
4 changes: 2 additions & 2 deletions src/colvarcomp_distances.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1003,7 +1003,7 @@ void colvar::rmsd::calc_Jacobian_derivative()
for (size_t ia = 0; ia < atoms->size(); ia++) {

// Gradient of optimal quaternion wrt current Cartesian position
atoms->rot_deriv->calc_derivative_wrt_group1(ia, nullptr, &dq);
atoms->rot_deriv->calc_derivative_wrt_group1<false, true, false>(ia, nullptr, &dq);

g11 = 2.0 * (atoms->rot.q)[1]*dq[1];
g22 = 2.0 * (atoms->rot.q)[2]*dq[2];
Expand Down Expand Up @@ -1302,7 +1302,7 @@ void colvar::eigenvector::calc_Jacobian_derivative()
// Gradient of optimal quaternion wrt current Cartesian position
// trick: d(R^-1)/dx = d(R^t)/dx = (dR/dx)^t
// we can just transpose the derivatives of the direct matrix
atoms->rot_deriv->calc_derivative_wrt_group1(ia, nullptr, &dq_1);
atoms->rot_deriv->calc_derivative_wrt_group1<false, true, false>(ia, nullptr, &dq_1);

g11 = 2.0 * quat0[1]*dq_1[1];
g22 = 2.0 * quat0[2]*dq_1[2];
Expand Down
16 changes: 8 additions & 8 deletions src/colvarcomp_rotations.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -139,7 +139,7 @@ void colvar::orientation::apply_force(colvarvalue const &force)
cvm::vector1d<cvm::rvector> dq0_2;
auto ag_force = atoms->get_group_force_object();
for (size_t ia = 0; ia < atoms->size(); ia++) {
rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
const auto f_ia = FQ[0] * dq0_2[0] +
FQ[1] * dq0_2[1] +
FQ[2] * dq0_2[2] +
Expand Down Expand Up @@ -208,7 +208,7 @@ void colvar::orientation_angle::calc_gradients()
rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq);
cvm::vector1d<cvm::rvector> dq0_2;
for (size_t ia = 0; ia < atoms->size(); ia++) {
rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
(*atoms)[ia].grad = (dxdq0 * dq0_2[0]);
}
}
Expand Down Expand Up @@ -268,7 +268,7 @@ void colvar::orientation_proj::calc_gradients()
rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq);
cvm::vector1d<cvm::rvector> dq0_2;
for (size_t ia = 0; ia < atoms->size(); ia++) {
rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
(*atoms)[ia].grad = (dxdq0 * dq0_2[0]);
}
}
Expand Down Expand Up @@ -317,7 +317,7 @@ void colvar::tilt::calc_gradients()
cvm::vector1d<cvm::rvector> dq0_2;
for (size_t ia = 0; ia < atoms->size(); ia++) {
(*atoms)[ia].grad = cvm::rvector(0.0, 0.0, 0.0);
rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
for (size_t iq = 0; iq < 4; iq++) {
(*atoms)[ia].grad += (dxdq[iq] * dq0_2[iq]);
}
Expand Down Expand Up @@ -354,7 +354,7 @@ void colvar::spin_angle::calc_gradients()
cvm::vector1d<cvm::rvector> dq0_2;
for (size_t ia = 0; ia < atoms->size(); ia++) {
(*atoms)[ia].grad = cvm::rvector(0.0, 0.0, 0.0);
rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
for (size_t iq = 0; iq < 4; iq++) {
(*atoms)[ia].grad += (dxdq[iq] * dq0_2[iq]);
}
Expand Down Expand Up @@ -402,7 +402,7 @@ void colvar::euler_phi::calc_gradients()
rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq);
cvm::vector1d<cvm::rvector> dq0_2;
for (size_t ia = 0; ia < atoms->size(); ia++) {
rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
(*atoms)[ia].grad = (dxdq0 * dq0_2[0]) +
(dxdq1 * dq0_2[1]) +
(dxdq2 * dq0_2[2]) +
Expand Down Expand Up @@ -451,7 +451,7 @@ void colvar::euler_psi::calc_gradients()
rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq);
cvm::vector1d<cvm::rvector> dq0_2;
for (size_t ia = 0; ia < atoms->size(); ia++) {
rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
(*atoms)[ia].grad = (dxdq0 * dq0_2[0]) +
(dxdq1 * dq0_2[1]) +
(dxdq2 * dq0_2[2]) +
Expand Down Expand Up @@ -498,7 +498,7 @@ void colvar::euler_theta::calc_gradients()
rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq);
cvm::vector1d<cvm::rvector> dq0_2;
for (size_t ia = 0; ia < atoms->size(); ia++) {
rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
(*atoms)[ia].grad = (dxdq0 * dq0_2[0]) +
(dxdq1 * dq0_2[1]) +
(dxdq2 * dq0_2[2]) +
Expand Down

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