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patch: make fele public and can be modified by external modules #1

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ChiahsinChu wants to merge 1 commit into from
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patch: make fele public and can be modified by external modules #1

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9 changes: 7 additions & 2 deletions source/lmp/fix_dplr.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -588,6 +588,12 @@ void FixDPLR::pre_force(int vflag) {
// }
// cout << endl;
// }

// re-init dfele
dfele.resize(nlocal * 3);
for (int ii = 0; ii < nlocal * 3; ++ii) {
dfele[ii] = 0.0;
}
}

/* ---------------------------------------------------------------------- */
Expand All @@ -611,8 +617,7 @@ void FixDPLR::post_force(int vflag) {
int nlocal = atom->nlocal;
int nghost = atom->nghost;
int nall = nlocal + nghost;
vector<FLOAT_PREC> dcoord(nall * 3, 0.0), dbox(9, 0.0),
dfele(nlocal * 3, 0.0);
vector<FLOAT_PREC> dcoord(nall * 3, 0.0), dbox(9, 0.0);
vector<int> dtype(nall, 0);
// set values for dcoord, dbox, dfele
{
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1 change: 1 addition & 0 deletions source/lmp/fix_dplr.h
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Expand Up @@ -57,6 +57,7 @@ class FixDPLR : public Fix {
double compute_scalar(void) override;
double compute_vector(int) override;
double ener_unit_cvt_factor, dist_unit_cvt_factor, force_unit_cvt_factor;
std::vector<double> dfele;

@coderabbitai coderabbitai Bot Jun 10, 2025

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🛠️ Refactor suggestion

Add documentation for the new public interface.

The dfele vector is now part of the public interface and accessible to external modules. Consider adding documentation to clarify its purpose, lifecycle, and thread safety considerations.

+ // Public vector for external force modifications on local atoms
+ // Size: nlocal * 3, reset and initialized in pre_force()
+ // Note: External modifications are overwritten on each pre_force() call
  std::vector<double> dfele;
📝 Committable suggestion

‼️ IMPORTANT
Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation. Thoroughly test & benchmark the code to ensure it meets the requirements.

Suggested change
std::vector<double> dfele;
// Public vector for external force modifications on local atoms
// Size: nlocal * 3, reset and initialized in pre_force()
// Note: External modifications are overwritten on each pre_force() call
std::vector<double> dfele;
🤖 Prompt for AI Agents 
In source/lmp/fix_dplr.h at line 60, the newly added public member
std::vector<double> dfele lacks documentation. Add clear comments above its
declaration explaining its purpose, how and when it should be used, its
lifecycle, and any thread safety considerations to guide external module users.


private:
PairDeepMD *pair_deepmd;
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