From e999ddb5915f4f19b4148ec28e546f7fc76697bd Mon Sep 17 00:00:00 2001 From: lenhan Date: Fri, 8 May 2026 15:34:04 +1000 Subject: [PATCH] default value of imaginary direction is set to 0, meaning both minus and plus coordiates are extractred --- src/commands/ivcoord_command.cpp | 8 ++++---- src/commands/ivcoord_command.h | 2 +- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/commands/ivcoord_command.cpp b/src/commands/ivcoord_command.cpp index f3428b9..34329b3 100644 --- a/src/commands/ivcoord_command.cpp +++ b/src/commands/ivcoord_command.cpp @@ -162,8 +162,8 @@ void IVCoordCommand::parse_args(int argc, char* argv[], int& i, CommandContext& if (ivc_direction < -1 || ivc_direction > 1) { context.warnings.push_back( - "Warning: idirection in param file should be -1, 0, or +1; reset to 1"); - ivc_direction = 1; + "Warning: idirection in param file should be -1, 0, or +1; reset to 0"); + ivc_direction = 0; } } else @@ -181,8 +181,8 @@ void IVCoordCommand::parse_args(int argc, char* argv[], int& i, CommandContext& out << "# Displace geometry along imaginary normal modes\n\n"; out << "# Displacement amplitude (default: 1.0)\n"; out << "iamp = 1.0\n\n"; - out << "# Direction: +1 = plus only, -1 = minus only, 0 = both (default: 1)\n"; - out << "idirection = 1\n"; + out << "# Direction: +1 = plus only, -1 = minus only, 0 = both (default: 0)\n"; + out << "idirection = 0\n"; out.close(); std::cout << "Generated parameter template: " << filename << std::endl; std::cout << "Use with: cck ivcoord --param-file " << filename << std::endl; diff --git a/src/commands/ivcoord_command.h b/src/commands/ivcoord_command.h index f8b1f2b..8355517 100644 --- a/src/commands/ivcoord_command.h +++ b/src/commands/ivcoord_command.h @@ -34,7 +34,7 @@ class IVCoordCommand : public ICommand private: double ivc_amp = 1.0; ///< Displacement amplitude - int ivc_direction = 1; ///< +1 = plus, -1 = minus, 0 = both + int ivc_direction = 0; ///< +1 = plus, -1 = minus, 0 = both }; #endif // IVCOORD_COMMAND_H