More robust change from initial to target restraint centers in Colvars (da01be7c) · Commits · 郑智淋 / lammps

doc/src/PDF/colvars-refman-lammps.pdf

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		@@ -32,7 +32,7 @@ where Makefile.g++ uses the GNU C++ compiler and is a good template to start.

		Optional: if you use the Install.py script provided in this folder, you
		can give the machine name as the '-m' argument. This can be the suffix of one
		of the files from either this folder, or from src/MAKE.
		of the files from either this folder, or from src/MAKE/MACHINES.
		This is only supported by the Install.py within the lib/colvars folder.

		When you are done building this library, two files should
		@@ -53,10 +53,10 @@ settings in Makefile.common should work.
		For the reference manual see:
		http://colvars.github.io/colvars-refman-lammps

		A copy of reference manual is also in:
		A copy of the reference manual is also in:
		doc/PDF/colvars-refman-lammps.pdf

		Also included is a Doxygen-based developer documentation:
		Also available is a Doxygen-based developer documentation:
		http://colvars.github.io/doxygen/html/

		The reference article is:

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		@@ -88,7 +88,12 @@ public:
		static std::vector<feature *> cv_features;

		/// \brief Implementation of the feature list accessor for colvar
		std::vector<feature *> &features() {
		virtual const std::vector<feature *> &features()
		{
		return cv_features;
		}
		virtual std::vector<feature *> &modify_features()
		{
		return cv_features;
		}

+6 −1

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		@@ -206,7 +206,12 @@ public:
		static std::vector<feature *> ag_features;

		/// \brief Implementation of the feature list accessor for atom group
		virtual std::vector<feature *> &features() {
		virtual const std::vector<feature *> &features()
		{
		return ag_features;
		}
		virtual std::vector<feature *> &modify_features()
		{
		return ag_features;
		}

+1 −0

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		@@ -384,6 +384,7 @@ std::ostream & colvarbias::write_traj(std::ostream &os)
		os << " ";
		if (b_output_energy)
		os << " "
		<< std::setprecision(cvm::en_prec) << std::setw(cvm::en_width)
		<< bias_energy;
		return os;
		}