atomes 1.1.14
atomes: an atomic scale modeling tool box
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Functions to copy force field and related data structures. More...
Go to the source code of this file.
Functions | |
void | print_all_field_struct (field_molecule *mol, int str) |
print all field structural element(s) | |
field_atom * | duplicate_field_atom (field_atom *old_fat) |
create copy of a field atom data structure | |
field_shell * | duplicate_field_shell (field_shell *old_shell) |
create copy of a field shell data structure | |
field_constraint * | duplicate_field_constraint (field_constraint *old_cons) |
create copy of a field constraint data structure | |
field_pmf * | duplicate_field_pmf (field_pmf *old_pmf) |
create copy of a field PMF data structure | |
field_rigid * | duplicate_field_rigid (field_rigid *old_rig) |
create copy of a field rigid data structure | |
field_tethered * | duplicate_field_tethered (field_tethered *old_tet) |
create copy of a field tethered data structure | |
field_prop * | duplicate_field_prop (field_prop *old_prop, int ti) |
create a copy of a field property | |
gboolean | check_this_other_prop (int oid, int nat, field_prop *other) |
check if field atom already in field property | |
void | duplicate_other_prop (int oid, field_struct *old_fstr, field_struct *new_fstr) |
create copy of a field property 'other' list | |
field_struct * | duplicate_field_struct (field_struct *old_fstr) |
create copy of a field structural element | |
field_struct * | duplicate_field_struct_list (field_struct *list_str, gboolean init) |
create copy of list of field structural element(s) | |
void | duplicate_nbody_params (field_nth_body *new_fbody, field_nth_body *old_fbody) |
copy field body parameter list | |
field_nth_body * | duplicate_field_nth_body (field_nth_body *old_fbody) |
create copy of a field body property | |
field_external * | duplicate_field_external (field_external *old_fext) |
create copy of a field external property | |
field_molecule * | duplicate_field_molecule (field_molecule *old_fmol) |
create copy of a field molecule | |
classical_field * | duplicate_classical_field (classical_field *init_field) |
create copy of a force field | |
Functions to copy force field and related data structures.
Definition in file dlp_copy.c.
gboolean check_this_other_prop | ( | int | oid, |
int | nat, | ||
field_prop * | other ) |
check if field atom already in field property
oid | the field atom id to search for |
nat | the number of atoms in the field property |
other | the field structural property to check |
Definition at line 247 of file dlp_copy.c.
classical_field * duplicate_classical_field | ( | classical_field * | init_field | ) |
create copy of a force field
init_field | the force field to duplicate |
Definition at line 519 of file dlp_copy.c.
field_atom * duplicate_field_atom | ( | field_atom * | old_fat | ) |
create copy of a field atom data structure
old_fat | the field atom to duplicate |
Definition at line 67 of file dlp_copy.c.
field_constraint * duplicate_field_constraint | ( | field_constraint * | old_cons | ) |
create copy of a field constraint data structure
old_cons | the field constraint to duplicate |
Definition at line 127 of file dlp_copy.c.
field_external * duplicate_field_external | ( | field_external * | old_fext | ) |
create copy of a field external property
old_fext | the field external property to duplicate |
Definition at line 412 of file dlp_copy.c.
field_molecule * duplicate_field_molecule | ( | field_molecule * | old_fmol | ) |
create copy of a field molecule
old_fmol | the feld molecule to duplicate |
Definition at line 436 of file dlp_copy.c.
field_nth_body * duplicate_field_nth_body | ( | field_nth_body * | old_fbody | ) |
create copy of a field body property
old_fbody | the field body property to duplicate |
Definition at line 365 of file dlp_copy.c.
create copy of a field PMF data structure
old_pmf | the field PMF to duplicate |
Definition at line 149 of file dlp_copy.c.
field_prop * duplicate_field_prop | ( | field_prop * | old_prop, |
int | ti ) |
create a copy of a field property
old_prop | the field property to duplicate |
ti | the type of field property |
Definition at line 218 of file dlp_copy.c.
field_rigid * duplicate_field_rigid | ( | field_rigid * | old_rig | ) |
create copy of a field rigid data structure
old_rig | the field rigid to duplicate |
Definition at line 176 of file dlp_copy.c.
field_shell * duplicate_field_shell | ( | field_shell * | old_shell | ) |
create copy of a field shell data structure
old_shell | the field shell to duplicate |
Definition at line 101 of file dlp_copy.c.
field_struct * duplicate_field_struct | ( | field_struct * | old_fstr | ) |
create copy of a field structural element
old_fstr | the field structural element to duplicate |
Definition at line 300 of file dlp_copy.c.
field_struct * duplicate_field_struct_list | ( | field_struct * | list_str, |
gboolean | init ) |
create copy of list of field structural element(s)
list_str | the list of field structural element(s) to duplicate |
init |
Definition at line 325 of file dlp_copy.c.
field_tethered * duplicate_field_tethered | ( | field_tethered * | old_tet | ) |
create copy of a field tethered data structure
old_tet | the field tethered to duplicate |
Definition at line 197 of file dlp_copy.c.
void duplicate_nbody_params | ( | field_nth_body * | new_fbody, |
field_nth_body * | old_fbody ) |
copy field body parameter list
new_fbody | the body parameters to fill |
old_fbody | the body parameters to duplicate |
Definition at line 350 of file dlp_copy.c.
void duplicate_other_prop | ( | int | oid, |
field_struct * | old_fstr, | ||
field_struct * | new_fstr ) |
create copy of a field property 'other' list
oid | the target field atom id |
old_fstr | the field property to duplicate |
new_fstr | the field property to store the results |
Definition at line 269 of file dlp_copy.c.
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extern |
print all field structural element(s)
mol | the target field molecule |
str | the type of structural element |
Definition at line 195 of file dlp_print.c.