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Fixed xyz file reader

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This commit is contained in:
Anthony Scemama 2018-02-11 18:12:58 +01:00
parent f17a72428b
commit bc5587c8f0
1 changed files with 9 additions and 2 deletions
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7
Nuclei/Xyz_parser.mly
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@ -29,6 +29,8 @@ input:
integer:
| INTEGER EOL { $1 }
| INTEGER SPACE EOL { $1 }
| SPACE INTEGER EOL { $2 }
| SPACE INTEGER SPACE EOL { $2 }
title:
| title_list EOL { $1 }
@ -47,12 +49,17 @@ atoms_xyz:
| atoms_list EOL { List.rev $1 }
| atoms_list EOF { List.rev $1 }
atoms_list:
| { [] }
| atoms_list WORD SPACE FLOAT SPACE FLOAT SPACE FLOAT EOL { (Element.of_string $2, Coordinate.of_3_floats $4 $6 $8 `Angstrom ) :: $1 }
| atoms_list WORD SPACE FLOAT SPACE FLOAT SPACE FLOAT SPACE EOL { (Element.of_string $2, Coordinate.of_3_floats $4 $6 $8 `Angstrom ) :: $1 }
| atoms_list INTEGER SPACE FLOAT SPACE FLOAT SPACE FLOAT EOL { (Element.of_int $2, Coordinate.of_3_floats $4 $6 $8 `Angstrom ) :: $1 }
| atoms_list INTEGER SPACE FLOAT SPACE FLOAT SPACE FLOAT SPACE EOL { (Element.of_int $2, Coordinate.of_3_floats $4 $6 $8 `Angstrom ) :: $1 }
| atoms_list SPACE WORD SPACE FLOAT SPACE FLOAT SPACE FLOAT EOL { (Element.of_string $3, Coordinate.of_3_floats $5 $7 $9 `Angstrom ) :: $1 }
| atoms_list SPACE WORD SPACE FLOAT SPACE FLOAT SPACE FLOAT SPACE EOL { (Element.of_string $3, Coordinate.of_3_floats $5 $7 $9 `Angstrom ) :: $1 }
| atoms_list SPACE INTEGER SPACE FLOAT SPACE FLOAT SPACE FLOAT EOL { (Element.of_int $3, Coordinate.of_3_floats $5 $7 $9 `Angstrom ) :: $1 }
| atoms_list SPACE INTEGER SPACE FLOAT SPACE FLOAT SPACE FLOAT SPACE EOL { (Element.of_int $3, Coordinate.of_3_floats $5 $7 $9 `Angstrom ) :: $1 }