Update value parsing in Molecule

This commit is contained in:
Richard Berger
2020-06-09 12:12:52 -04:00
parent c1f6c004ca
commit c2b557233e
2 changed files with 419 additions and 252 deletions

View File

@ -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();
};