Functions declaration to read atomic coordinates.
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◆ add_reader_info()
void add_reader_info |
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gchar * | info, |
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int | mid ) |
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append information message to the reader information
- Parameters
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info | the reader information message |
mid | message type (0 = error, 1 = warning) |
Definition at line 84 of file read_coord.c.
◆ alloc_chem_data()
allocate chemistry data
- Parameters
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spec | the number of chemical species |
Definition at line 186 of file open_p.c.
◆ allocatoms()
void allocatoms |
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project * | this_proj | ) |
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extern |
allocate project data
- Parameters
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this_proj | the target project |
Definition at line 160 of file open_p.c.
◆ check_for_species()
void check_for_species |
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double | v, |
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int | ato ) |
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Fill the species for each atom and the associated data.
- Parameters
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Definition at line 194 of file read_coord.c.
◆ format_error()
void format_error |
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int | stp, |
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int | ato, |
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gchar * | mot, |
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int | line ) |
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Message to display an error message.
- Parameters
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stp | the MD step id |
ato | Atom id |
mot | Message |
line | Line with the error |
Definition at line 114 of file read_coord.c.
◆ get_z_from_periodic_table()
double get_z_from_periodic_table |
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gchar * | lab | ) |
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get Z from atom label
- Parameters
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Definition at line 304 of file w_library.c.
◆ reader_info()
void reader_info |
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gchar * | type, |
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gchar * | sinf, |
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int | val ) |
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extern |
display reader information
- Parameters
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type | File type |
sinf | Information message |
val | Value to present |
Definition at line 99 of file read_coord.c.
◆ set_v_dummy()
int set_v_dummy |
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gchar * | this_word | ) |
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extern |
check if dummy is used for unknown species, if not then ask what to do
- Parameters
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this_word | the chemical species label |
Definition at line 140 of file read_coord.c.
◆ coord_line
◆ coordf
◆ head
◆ tail
◆ this_line
◆ this_reader
◆ this_word