removing orientation by rewriting input

ahurta92 · Jul 1, 2024 · 20e6632 · 20e6632
1 parent 7b4db25
commit 20e6632
Showing 1 changed file with 21 additions and 17 deletions.
diff --git a/src/apps/molresponse/testing/write_test_input.h b/src/apps/molresponse/testing/write_test_input.h
@@ -23,9 +23,8 @@ namespace molresponse {
 
  write_test_input() : filename_("moldft.in") {}
 
- explicit write_test_input(const CalculationParameters& param, const std::string& filename,
- std::string mol_path)
- : filename_(filename),molecule_path(mol_path) {
+ explicit write_test_input(const CalculationParameters &param, const std::string &filename, std::string mol_path)
+ : filename_(filename), molecule_path(mol_path) {
  std::ofstream of(filename_);
  write_to_test_input("dft", &param, of);
  write_molecule_to_test_input(molecule_path, of);
@@ -38,27 +37,33 @@ namespace molresponse {
 
  std::string filename() const { return filename_; }
 
- static std::ostream& write_to_test_input(const std::string& groupname,
- const QCCalculationParametersBase* param,
- std::ostream& of) {
+ static std::ostream &write_to_test_input(const std::string &groupname, const QCCalculationParametersBase *param,
+ std::ostream &of) {
  of << groupname << endl;
  of << param->print_to_string(true);
  of << "end\n";
  return of;
  }
 
- static std::ostream& write_molecule_to_test_input(std::string mol_path, std::ostream& of) {
+ static std::ostream &write_molecule_to_test_input(std::string mol_path, std::ostream &of) {
 
 
- std::cout<<mol_path<<"\n";
+ std::cout << mol_path << "\n";
  std::ifstream mol_file(mol_path);
  std::string line;
- while(getline(mol_file,line)){
- std::cout<<line<<"\n";
- of<<line<<"\n";
+ std::string no_orient_line;
+ int i = 0;
+ while (getline(mol_file, line)) {
+ if (i == 1) {
+ no_orient_line = "no_orient true";
+ std::cout << no_orient_line << "\n";
+ of << no_orient_line << "\n";
+ }
+ std::cout << line << "\n";
+ of << line << "\n";
+ i++;
  }
  return of;
-
  }
  };
  /// will write a test input and remove it from disk upon destruction
@@ -71,7 +76,7 @@ namespace molresponse {
 
  write_response_input() : filename_("response_test") {}
 
- explicit write_response_input(const ResponseParameters& param, const std::string& filename)
+ explicit write_response_input(const ResponseParameters &param, const std::string &filename)
  : filename_(filename) {
  std::ofstream of(filename_);
  write_to_test_input("response", &param, of);
@@ -84,9 +89,8 @@ namespace molresponse {
 
  std::string filename() const { return filename_; }
 
- static std::ostream& write_to_test_input(const std::string& groupname,
- const ResponseParameters* param,
- std::ostream& of) {
+ static std::ostream &write_to_test_input(const std::string &groupname, const ResponseParameters *param,
+ std::ostream &of) {
  of << groupname << endl;
  of << param->print_to_string(true);
  of << "end\n";
@@ -95,7 +99,7 @@ namespace molresponse {
  };
 
 
-}// namespace madness
+}// namespace molresponse
 
 
 #endif//MADNESS_WRITE_RESPONSE_INPUT_H