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Insert braces after control statements in C++ (deepmodeling#2629)
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Signed-off-by: Jinzhe Zeng <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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@njzjz @pre-commit-ci
njzjz and pre-commit-ci[bot] authored Jun 25, 2023
1 parent 473893e commit 6fdf92b
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Showing 90 changed files with 1,261 additions and 466 deletions.
1 change: 1 addition & 0 deletions .clang-format
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
---
BasedOnStyle: Google
BinPackParameters: false
InsertBraces: true
...
8 changes: 6 additions & 2 deletions examples/infer_water/infer_water.c
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Original file line number Diff line number Diff line change
Expand Up @@ -19,8 +19,12 @@ int main() {
DP_DeepPotCompute(dp, 3, coord, atype, cell, e, f, v, ae, av);
// print results
printf("energy: %f\n", *e);
for (int ii = 0; ii < 9; ++ii) printf("force[%d]: %f\n", ii, f[ii]);
for (int ii = 0; ii < 9; ++ii) printf("force[%d]: %f\n", ii, v[ii]);
for (int ii = 0; ii < 9; ++ii) {
printf("force[%d]: %f\n", ii, f[ii]);
}
for (int ii = 0; ii < 9; ++ii) {
printf("force[%d]: %f\n", ii, v[ii]);
}
// free memory
free(e);
free(f);
Expand Down
8 changes: 6 additions & 2 deletions examples/infer_water/infer_water_hpp.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -12,6 +12,10 @@ int main() {
dp.compute(e, f, v, coord, atype, cell);
// print results
printf("energy: %f\n", e);
for (int ii = 0; ii < 9; ++ii) printf("force[%d]: %f\n", ii, f[ii]);
for (int ii = 0; ii < 9; ++ii) printf("force[%d]: %f\n", ii, v[ii]);
for (int ii = 0; ii < 9; ++ii) {
printf("force[%d]: %f\n", ii, f[ii]);
}
for (int ii = 0; ii < 9; ++ii) {
printf("force[%d]: %f\n", ii, v[ii]);
}
}
8 changes: 6 additions & 2 deletions examples/infer_water/infer_water_nlist.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -30,6 +30,10 @@ int main() {
dp.compute(e, f, v, coord, atype, cell, 0, nlist, 0);
// print results
printf("energy: %f\n", e);
for (int ii = 0; ii < 9; ++ii) printf("force[%d]: %f\n", ii, f[ii]);
for (int ii = 0; ii < 9; ++ii) printf("force[%d]: %f\n", ii, v[ii]);
for (int ii = 0; ii < 9; ++ii) {
printf("force[%d]: %f\n", ii, f[ii]);
}
for (int ii = 0; ii < 9; ++ii) {
printf("force[%d]: %f\n", ii, v[ii]);
}
}
36 changes: 26 additions & 10 deletions source/api_c/include/deepmd.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1107,7 +1107,9 @@ class DeepPotModelDevi {
}
std::vector<const char *> cstrings;
cstrings.reserve(models.size());
for (std::string const &str : models) cstrings.push_back(str.data());
for (std::string const &str : models) {
cstrings.push_back(str.data());
}

std::vector<const char *> c_file_contents;
std::vector<int> size_file_contents;
Expand Down Expand Up @@ -1189,9 +1191,12 @@ class DeepPotModelDevi {
ener[i] = energy_flat[i];
force[i].resize(natoms * 3);
virial[i].resize(9);
for (int j = 0; j < natoms * 3; j++)
for (int j = 0; j < natoms * 3; j++) {
force[i][j] = force_flat[i * natoms * 3 + j];
for (int j = 0; j < 9; j++) virial[i][j] = virial_flat[i * 9 + j];
}
for (int j = 0; j < 9; j++) {
virial[i][j] = virial_flat[i * 9 + j];
}
}
};
/**
Expand Down Expand Up @@ -1267,13 +1272,18 @@ class DeepPotModelDevi {
virial[i].resize(9);
atom_energy[i].resize(natoms);
atom_virial[i].resize(natoms * 9);
for (int j = 0; j < natoms * 3; j++)
for (int j = 0; j < natoms * 3; j++) {
force[i][j] = force_flat[i * natoms * 3 + j];
for (int j = 0; j < 9; j++) virial[i][j] = virial_flat[i * 9 + j];
for (int j = 0; j < natoms; j++)
}
for (int j = 0; j < 9; j++) {
virial[i][j] = virial_flat[i * 9 + j];
}
for (int j = 0; j < natoms; j++) {
atom_energy[i][j] = atom_energy_flat[i * natoms + j];
for (int j = 0; j < natoms * 9; j++)
}
for (int j = 0; j < natoms * 9; j++) {
atom_virial[i][j] = atom_virial_flat[i * natoms * 9 + j];
}
}
};
/**
Expand Down Expand Up @@ -1325,7 +1335,9 @@ class DeepPotModelDevi {
void compute_avg(std::vector<VALUETYPE> &avg,
const std::vector<std::vector<VALUETYPE>> &xx) {
assert(xx.size() == numb_models);
if (numb_models == 0) return;
if (numb_models == 0) {
return;
}

avg.resize(xx[0].size());
fill(avg.begin(), avg.end(), VALUETYPE(0.));
Expand Down Expand Up @@ -1353,7 +1365,9 @@ class DeepPotModelDevi {
const std::vector<std::vector<VALUETYPE>> &xx,
const int &stride) {
assert(xx.size() == numb_models);
if (numb_models == 0) return;
if (numb_models == 0) {
return;
}

unsigned ndof = avg.size();
unsigned nloc = ndof / stride;
Expand Down Expand Up @@ -2017,7 +2031,9 @@ void select_map(std::vector<VT> &out,
const int nall1 = in.size() / stride;
int nall2 = 0;
for (int ii = 0; ii < nall1; ++ii) {
if (fwd_map[ii] >= 0) nall2++;
if (fwd_map[ii] >= 0) {
nall2++;
}
}
out.resize(nall2 * stride);
DP_SelectMapInt(&in[0], &fwd_map[0], stride, nall1, nall2, &out[0]);
Expand Down
132 changes: 99 additions & 33 deletions source/api_c/src/c_api.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -172,11 +172,21 @@ inline void DP_DeepPotCompute_variant(DP_DeepPot* dp,
DP_REQUIRES_OK(dp, dp->dp.compute(e, f, v, ae, av, coord_, atype_, cell_,
fparam_, aparam_));
// copy from C++ vectors to C arrays, if not NULL pointer
if (energy) std::copy(e.begin(), e.end(), energy);
if (force) std::copy(f.begin(), f.end(), force);
if (virial) std::copy(v.begin(), v.end(), virial);
if (atomic_energy) std::copy(ae.begin(), ae.end(), atomic_energy);
if (atomic_virial) std::copy(av.begin(), av.end(), atomic_virial);
if (energy) {
std::copy(e.begin(), e.end(), energy);
}
if (force) {
std::copy(f.begin(), f.end(), force);
}
if (virial) {
std::copy(v.begin(), v.end(), virial);
}
if (atomic_energy) {
std::copy(ae.begin(), ae.end(), atomic_energy);
}
if (atomic_virial) {
std::copy(av.begin(), av.end(), atomic_virial);
}
}

template void DP_DeepPotCompute_variant<double>(DP_DeepPot* dp,
Expand Down Expand Up @@ -246,11 +256,21 @@ inline void DP_DeepPotComputeNList_variant(DP_DeepPot* dp,
DP_REQUIRES_OK(dp, dp->dp.compute(e, f, v, ae, av, coord_, atype_, cell_,
nghost, nlist->nl, ago, fparam_, aparam_));
// copy from C++ vectors to C arrays, if not NULL pointer
if (energy) std::copy(e.begin(), e.end(), energy);
if (force) std::copy(f.begin(), f.end(), force);
if (virial) std::copy(v.begin(), v.end(), virial);
if (atomic_energy) std::copy(ae.begin(), ae.end(), atomic_energy);
if (atomic_virial) std::copy(av.begin(), av.end(), atomic_virial);
if (energy) {
std::copy(e.begin(), e.end(), energy);
}
if (force) {
std::copy(f.begin(), f.end(), force);
}
if (virial) {
std::copy(v.begin(), v.end(), virial);
}
if (atomic_energy) {
std::copy(ae.begin(), ae.end(), atomic_energy);
}
if (atomic_virial) {
std::copy(av.begin(), av.end(), atomic_virial);
}
}

template void DP_DeepPotComputeNList_variant<double>(DP_DeepPot* dp,
Expand Down Expand Up @@ -324,11 +344,21 @@ inline void DP_DeepPotComputeMixedType_variant(DP_DeepPot* dp,
dp, dp->dp.compute_mixed_type(e, f, v, ae, av, nframes, coord_, atype_,
cell_, fparam_, aparam_));
// copy from C++ vectors to C arrays, if not NULL pointer
if (energy) std::copy(e.begin(), e.end(), energy);
if (force) std::copy(f.begin(), f.end(), force);
if (virial) std::copy(v.begin(), v.end(), virial);
if (atomic_energy) std::copy(ae.begin(), ae.end(), atomic_energy);
if (atomic_virial) std::copy(av.begin(), av.end(), atomic_virial);
if (energy) {
std::copy(e.begin(), e.end(), energy);
}
if (force) {
std::copy(f.begin(), f.end(), force);
}
if (virial) {
std::copy(v.begin(), v.end(), virial);
}
if (atomic_energy) {
std::copy(ae.begin(), ae.end(), atomic_energy);
}
if (atomic_virial) {
std::copy(av.begin(), av.end(), atomic_virial);
}
}

template void DP_DeepPotComputeMixedType_variant<double>(DP_DeepPot* dp,
Expand Down Expand Up @@ -385,7 +415,9 @@ void DP_DeepPotModelDeviComputeNList_variant(DP_DeepPotModelDevi* dp,
VALUETYPE* virial,
VALUETYPE* atomic_energy,
VALUETYPE* atomic_virial) {
if (nframes > 1) throw std::runtime_error("nframes > 1 not supported yet");
if (nframes > 1) {
throw std::runtime_error("nframes > 1 not supported yet");
}
// init C++ vectors from C arrays
std::vector<VALUETYPE> coord_(coord, coord + natoms * 3);
std::vector<int> atype_(atype, atype + natoms);
Expand Down Expand Up @@ -585,16 +617,26 @@ inline void DP_DeepTensorCompute_variant(DP_DeepTensor* dt,

DP_REQUIRES_OK(dt, dt->dt.compute(t, f, v, at, av, coord_, atype_, cell_));
// copy from C++ vectors to C arrays, if not NULL pointer
if (global_tensor) std::copy(t.begin(), t.end(), global_tensor);
if (force) std::copy(f.begin(), f.end(), force);
if (virial) std::copy(v.begin(), v.end(), virial);
if (atomic_virial) std::copy(av.begin(), av.end(), atomic_virial);
if (global_tensor) {
std::copy(t.begin(), t.end(), global_tensor);
}
if (force) {
std::copy(f.begin(), f.end(), force);
}
if (virial) {
std::copy(v.begin(), v.end(), virial);
}
if (atomic_virial) {
std::copy(av.begin(), av.end(), atomic_virial);
}
// do not know the size of atomic tensor in advance...
if (atomic_tensor) {
*atomic_tensor = new VALUETYPE[at.size()];
std::copy(at.begin(), at.end(), *atomic_tensor);
}
if (size_at) *size_at = at.size();
if (size_at) {
*size_at = at.size();
}
}

template void DP_DeepTensorCompute_variant<double>(DP_DeepTensor* dt,
Expand Down Expand Up @@ -648,16 +690,26 @@ inline void DP_DeepTensorComputeNList_variant(DP_DeepTensor* dt,
DP_REQUIRES_OK(dt, dt->dt.compute(t, f, v, at, av, coord_, atype_, cell_,
nghost, nlist->nl));
// copy from C++ vectors to C arrays, if not NULL pointer
if (global_tensor) std::copy(t.begin(), t.end(), global_tensor);
if (force) std::copy(f.begin(), f.end(), force);
if (virial) std::copy(v.begin(), v.end(), virial);
if (atomic_virial) std::copy(av.begin(), av.end(), atomic_virial);
if (global_tensor) {
std::copy(t.begin(), t.end(), global_tensor);
}
if (force) {
std::copy(f.begin(), f.end(), force);
}
if (virial) {
std::copy(v.begin(), v.end(), virial);
}
if (atomic_virial) {
std::copy(av.begin(), av.end(), atomic_virial);
}
// do not know the size of atomic tensor in advance...
if (atomic_tensor) {
*atomic_tensor = new VALUETYPE[at.size()];
std::copy(at.begin(), at.end(), *atomic_tensor);
}
if (size_at) *size_at = at.size();
if (size_at) {
*size_at = at.size();
}
}

template void DP_DeepTensorComputeNList_variant<double>(DP_DeepTensor* dt,
Expand Down Expand Up @@ -721,8 +773,12 @@ inline void DP_DipoleChargeModifierComputeNList_variant(
DP_REQUIRES_OK(dcm, dcm->dcm.compute(df, dv, coord_, atype_, cell_, pairs_,
delef_, nghost, nlist->nl));
// copy from C++ vectors to C arrays, if not NULL pointer
if (dfcorr_) std::copy(df.begin(), df.end(), dfcorr_);
if (dvcorr_) std::copy(dv.begin(), dv.end(), dvcorr_);
if (dfcorr_) {
std::copy(df.begin(), df.end(), dfcorr_);
}
if (dvcorr_) {
std::copy(dv.begin(), dv.end(), dvcorr_);
}
}

template void DP_DipoleChargeModifierComputeNList_variant<double>(
Expand Down Expand Up @@ -1316,10 +1372,18 @@ void DP_SelectByType(const int natoms,
int nghost_real_;
deepmd::select_by_type(fwd_map_, bkw_map_, nghost_real_,
std::vector<double>(), atype_, nghost, sel_type_);
if (fwd_map) std::copy(fwd_map_.begin(), fwd_map_.end(), fwd_map);
if (bkw_map) std::copy(bkw_map_.begin(), bkw_map_.end(), bkw_map);
if (nreal) *nreal = bkw_map_.size();
if (nghost_real) *nghost_real = nghost_real_;
if (fwd_map) {
std::copy(fwd_map_.begin(), fwd_map_.end(), fwd_map);
}
if (bkw_map) {
std::copy(bkw_map_.begin(), bkw_map_.end(), bkw_map);
}
if (nreal) {
*nreal = bkw_map_.size();
}
if (nghost_real) {
*nghost_real = nghost_real_;
}
}

void DP_SelectMapInt(const int* in,
Expand All @@ -1332,7 +1396,9 @@ void DP_SelectMapInt(const int* in,
std::vector<int> fwd_map_(fwd_map, fwd_map + nall1);
std::vector<int> out_(stride * nall2);
deepmd::select_map(out_, in_, fwd_map_, stride);
if (out) std::copy(out_.begin(), out_.end(), out);
if (out) {
std::copy(out_.begin(), out_.end(), out);
}
}

} // extern "C"
4 changes: 3 additions & 1 deletion source/api_c/tests/test_dipolecharge.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -75,7 +75,9 @@ class TestDipoleCharge : public ::testing::Test {
static bool _in_vec(const int& value, const std::vector<int>& vec) {
// naive impl.
for (int ii = 0; ii < vec.size(); ++ii) {
if (value == vec[ii]) return true;
if (value == vec[ii]) {
return true;
}
}
return false;
}
Expand Down
8 changes: 6 additions & 2 deletions source/api_c/tests/test_select_map.cc
View file
Original file line number Diff line number Diff line change
Expand Up @@ -31,8 +31,12 @@ class TestSelectMap : public ::testing::Test {
EXPECT_EQ(natoms, fwd_map_1.size());
EXPECT_EQ(4, expected_atype_out_1.size());

for (int ii = 0; ii < 2; ii++) atype_out_0.push_back(0);
for (int ii = 0; ii < 4; ii++) atype_out_1.push_back(0);
for (int ii = 0; ii < 2; ii++) {
atype_out_0.push_back(0);
}
for (int ii = 0; ii < 4; ii++) {
atype_out_1.push_back(0);
}
}
};

Expand Down
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