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Viewing changes to count_residues.c

Committer: Bazaar Package Importer
Author(s): zhaoway
Date: 2001-04-24 07:09:13 UTC
Revision ID: james.westby@ubuntu.com-20010424070913-uzpupnwdfhmliebz

Tags: upstream-1.1

Import upstream version 1.1

files added:

.garlicrc

1mal.script

2fcp.script

2omf.script

2por.script

BUGS

COPYING

ENVIRONMENT

HISTORY

INSTALL

Makefile

README

TODO

absolute_value.c

add_bond.c

add_char.c

add_three_colors.c

add_two_colors.c

align_complexes.c

align_normal.c

alloc_config.c

alloc_gui.c

alloc_mol_complex.c

alloc_nearest.c

anchor.xpm

angle.c

apply_selection.c

assign_hyphob.c

assign_radii.c

atom_names.c

atoms.c

atoms.script

atoms_style1.c

atoms_style2.c

atoms_style3.c

atoms_style4.c

atoms_style5.c

atoms_style6.c

atoms_style7.c

backbone.c

background.c

balls.c

balls2.c

big2.c

big_spheres.c

bond_style1_quad1.c

bond_style1_quad2.c

bond_style1_quad3.c

bond_style1_quad4.c

bond_style2_quad1.c

bond_style2_quad2.c

bond_style2_quad3.c

bond_style2_quad4.c

bond_style3_quad1.c

bond_style3_quad2.c

bond_style3_quad3.c

bond_style3_quad4.c

bond_style4_quad1.c

bond_style4_quad2.c

bond_style4_quad3.c

bond_style4_quad4.c

bond_style5_quad1.c

bond_style5_quad2.c

bond_style5_quad3.c

bond_style5_quad4.c

bonds.c

bonds.script

bonds_style1.c

bonds_style2.c

bonds_style3.c

bonds_style4.c

bonds_style5.c

button_press.c

calc_params.c

calculate_phi.c

calculate_psi.c

catch.c

center.c

chain.c

chains.c

change_fading.c

change_slab.c

check_con.c

check_dist.c

cis_trans.c

color.c

color_hyphob.c

color_model.c

color_schemes.c

color_shifts.c

colors.script

colors2.script

comm_backbone.c

comm_fading.c

comm_move.c

comm_rotate.c

comm_slab.c

comm_translate.c

commands.h

compare.c

compare_sequences.c

comparison_mouse.c

control.xpm

control_click.c

control_refresh.c

copy_doubles.c

copy_sequence.c

copypur.c

count_nc_bonds.c

count_residues.c

cpk.c

create_log_file.c

create_windows.c

cylin_fading.c

cylin_slab.c

dance.script

defines.h

dihedral_angles.c

discard.c

disp_color_cap.c

display_init.c

disulfide_bonds.c

dock.c

docking.xpm

docking_project.c

docking_refresh.c

docking_resize.c

docking_window.c

draw_bottom.c

draw_comparison.c

draw_labels.c

draw_planes.c

draw_plots.c

draw_ramachandran.c

draw_system.c

draw_tags.c

draw_titles.c

draw_top.c

draw_venn.c

draw_wheel.c

eat_left_char.c

eat_right_char.c

errmsg.c

event_loop.c

ex2doubles.c

ex2ints.c

ex_fading_steps.c

ex_rot_steps.c

ex_slab_steps.c

ex_trans_steps.c

exclude.c

exclude_distant.c

execute_command1.c

execute_command2.c

execute_script.c

extent.c

extract_args.c

extract_double.c

extract_field.c

extract_index.c

extract_int.c

extract_ncaco.c

extract_phrase.c

extract_sequence.c

extract_serials.c

extract_token.c

fading.c

fading_shift.c

fileformat.c

flipvector.c

font.c

foreground.c

free_memory.c

free_runtime.c

full_colors.c

full_select.c

garlic.c

garlic.xpm

gen_hybonds.c

gen_plane.c

geo.script

geomcenter.c

half_cylin_fading.c

half_cylin_slab.c

half_sphere_fading.c

half_sphere_slab.c

headerline.c

hide.c

hide_backbone.c

hide_control.c

hide_no_refresh.c

hybond_style.c

hybonds.c

hydrophobicity.c

identify_button.c

include.c

init_buttons.c

init_colors.c

init_fading.c

init_header.c

init_hyphob.c

init_nearest.c

init_runtime.c

init_slab.c

input_refresh.c

insert

interpolate_color.c

is_old.c

is_pdb.c

is_polar.c

key_press.c

key_release.c

labels.c

list_exposed_polar.c

load.c

load_complex.c

load_font.c

load_sequence.c

log.c

main_refresh.c

main_resize.c

make_pixmap.c

masks.txt

mix_colors.c

mono.c

motion_notify.c

move_back_fading.c

move_back_slab.c

move_front_fading.c

move_front_slab.c

neighborhood.c

no_fading.c

no_slab.c

open_cfg_file.c

openfile_r.c

parse_color.c

parse_options.c

parse_sequence.c

pattern.c

pdb_atom.c

pdb_id.c

phe.pdb

pixel_from_rgbs.c

planar_fading.c

planar_slab.c

plane.c

plane_extent.c

plot.c

plot_mouse.c

position.c

prepare_backbone.c

prepare_color.c

prepare_cursor.c

prepare_oc.c

print_config.c

print_cursor_names.c

print_help.c

print_usage.c

print_version.c

project_atoms.c

project_planes.c

purge

quick_select.c

radius.c

rainbow.script

rama_frame.c

rama_mouse.c

ramachandran.c

read_config.c

read_fasta.c

read_file.c

read_pdb.c

realloc_pdb.c

refresh_pixmap.c

replace_command.c

representative_atoms.c

reset_pos_flag.c

residue_names.c

residue_ranges.c

rgbs_from_xcolor.c

rotate.c

rotate_plane.c

rotation_angle.c

sample.fasta

sample.script

save.c

save_seq_w_numbers.c

save_sequence.c

scalar_product.c

scale.c

select.c

select_above.c

select_alternate.c

select_below.c

select_cis_trans.c

select_complement.c

select_events.c

select_hetero.c

select_model.c

select_sequence.c

select_sphere.c

select_to_stdout.c

sequence.c

sequence_from.c

show.c

show_backbone.c

show_no_refresh.c

single_bond.pdb

size_hints.c

skip_keyword.c

slab.c

slab_shift.c

sp2.c

sp2_color.c

spacefill.c

spacefill_color.c

special_select.c

sphere_fading.c

sphere_slab.c

ssb.c

stereo.c

stereo_data.c

strong_bonds.c

system.xpm

tag.c

tag_position.c

text_background.c

text_foreground.c

title.c

translate.c

translate_complex.c

translate_plane.c

translation_shift.c

trp.pdb

truncate_comm.c

typedefs.h

vector_product.c

venn.c

warnmsg.c

weight_colors.c

wheel.c

window.c

wmhints.c

words

write_hints.c

write_line.c

zebra.c

Show diffs side-by-side

added added

removed removed

count_residues.c

/*=============================================================================

count_residues.c

Purpose:

Count residues.

Input:

(1) Pointer to MolComplexS structure, with macromolecular data.

Output:

(1) Return value.

Return value:

(1) The number of residues (positive or zero).

Notes:

(1) The function which calls this function should check are there

any atoms at all. Thus, there should be at least one atom.

(2) Some hetero atoms may be counted as separate residues. This

is typical for solvent molecules.

========includes:============================================================*/

#include <stdio.h>

#include <X11/Xlib.h>

#include <X11/Xutil.h>

#include <X11/Xos.h>

#include <X11/Xatom.h>

#include "defines.h"

#include "typedefs.h"

/*======count residues:======================================================*/

size_t CountResidues_ (MolComplexS *mol_complexSP)

{

size_t residuesN = 0;

size_t atomI, atomsN;

RawAtomS *raw_atomSP;

int previous_residueI = -9999, current_residueI;

int previous_insertion_code = '\0', current_insertion_code;

/* Prepare the number of atoms: */

atomsN = mol_complexSP->atomsN;

/* Scan the macromolecular complex: */

for (atomI = 0; atomI < atomsN; atomI++)

{

/* Pointer to raw atomic data: */

raw_atomSP = &(mol_complexSP->atomSP + atomI)->raw_atomS;

/* Copy the residue sequence number and residue insertion code: */

current_residueI = raw_atomSP->residue_sequenceI;

current_insertion_code = raw_atomSP->residue_insertion_code;

/* Compare the current residue sequence number with the old one */

/* and the current residue insertion code with the old code: */

if ((current_residueI == previous_residueI) &&

(current_insertion_code == previous_insertion_code)) continue;

/* If this point is reached, the current sequence number */

/* is different from the previous one, or insertion codes */

/* are different. This means that a new residue is found: */

residuesN++;

/* Update the residue sequence index and residue insertion code: */

previous_residueI = current_residueI;

previous_insertion_code = current_insertion_code;

}

/* Return the number of residues: */

return residuesN;

}

/*===========================================================================*/

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