Update value parsing in Molecule (c2b55723) · Commits · 郑智淋 / lammps

src/molecule.cpp

+420 −254

File changed.

Preview size limit exceeded, changes collapsed.

+3 −2

Original line number	Diff line number	Diff line
		@@ -15,6 +15,8 @@
		#define LMP_ONE_MOLECULE_H

		#include "pointers.h"
		#include <string>
		#include <vector>

		namespace LAMMPS_NS {

		@@ -94,7 +96,7 @@ class Molecule : protected Pointers {
		// fragment info

		int **fragmentmask; // nfragments by natoms
		char **fragmentnames;
		std::vector<std::string> fragmentnames;

		double center[3]; // geometric center of molecule
		double masstotal; // total mass of molecule
		@@ -163,7 +165,6 @@ class Molecule : protected Pointers {
		void readline(char *);
		void parse_keyword(int, char , char );
		void skip_lines(int, char *);
		int parse(char , char *, int);

		// void print();
		};