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neighbour fault #10

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labvit opened this issue Jul 18, 2017 · 0 comments

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labvit commented Jul 18, 2017

This code gives an error

geometry<double> geom(0);
bonding_table<double> bt;
**neighbours_table<double> ngbr(geom,bt);**

bt.set_pair("Si","O",2.5);
bt.set_pair("O","H",1.2);
    geom.build_type_table();
geom.add("Si",0,0,0);
geom.add("O",1,0,0);

ngbr.transl_mode = false;
// ngbr.build_disttable();
ngbr.build();`

but

geometry<double> geom(0);
bonding_table<double> bt;

bt.set_pair("Si","O",2.5);
bt.set_pair("O","H",1.2);
    geom.build_type_table();
geom.add("Si",0,0,0);
geom.add("O",1,0,0);

**neighbours_table<double> ngbr(geom,bt);**
ngbr.transl_mode = false;
// ngbr.build_disttable();
ngbr.build();`

and all is ok.
neighbours_table has a wrong constructor.

Will you correct?

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