Psi4
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frag_apply_frozen_constraints.cc File Reference

apply constraints specified by given strings More...

#include "frag.h"
#include <string>
#include <sstream>
#include <vector>
#include "print.h"
#include "globals.h"
#include <cmath>

Classes

struct  opt::fixed_coord
 
struct  opt::frozen_cart
 

Namespaces

 opt
 

Macros

#define EXTERN
 

Functions

std::vector< int > opt::split_to_ints (string &s)
 
std::vector< fixed_coord > opt::split_to_fixed_coord (string &str, int N)
 
std::vector< frozen_cart > opt::split_to_frozen_cart (string &str)
 
template<typename T >
opt::StringToNumber (const string &Text)
 

Detailed Description

apply constraints specified by given strings

FRAG::apply_frozen_constraints(string) parses string for the atoms that define bonds, bends, and angles to be frozen. Return false if there are none.

FRAG::apply_fixed_constraints(string) parses string for the atoms that define bonds, bends, and angles to be fixed. Return false if there are none.

Macro Definition Documentation

#define EXTERN