| 1 |
#define EXTERN extern |
| 2 |
|
| 3 |
#include "pcwin.h" |
| 4 |
#include "pcmod.h" |
| 5 |
#include "pot.h" |
| 6 |
#include "field.h" |
| 7 |
#include "cutoffs.h" |
| 8 |
#include "energies.h" |
| 9 |
#include "utility.h" |
| 10 |
#include "fix.h" |
| 11 |
#include "substr.h" |
| 12 |
#include "atom_k.h" |
| 13 |
|
| 14 |
void reset_atom_data(void); |
| 15 |
void reset_calc_parameters(void); |
| 16 |
FILE * fopen_path ( char * , char * , char * ) ; |
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void InitialTransform(void); |
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void zero_data(void); |
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void read_datafiles(char *); |
| 20 |
void initialize_pcmodel(char *); |
| 21 |
void fixdisreset(void); |
| 22 |
void coordreset(void); |
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void ddrivereset(void); |
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void hbondreset(void); |
| 25 |
void pireset(void); |
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void generate_bonds(void); |
| 27 |
void set_field(void); |
| 28 |
void fixangle_reset(void); |
| 29 |
void message_alert(char *, char *); |
| 30 |
int strmessage_alert(char *); |
| 31 |
void gettoken(void); |
| 32 |
void free_dotmem(void); |
| 33 |
void init_pov(void); |
| 34 |
void reset_fixtype(void); |
| 35 |
void set_window_title(void); |
| 36 |
void remove_file(char *,char *); |
| 37 |
|
| 38 |
struct t_optimize { |
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int param_avail, converge; |
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float initial_energy, final_energy, initial_heat, final_heat; |
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} optimize_data; |
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|
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|
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struct t_ts_bondorder { |
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float fbnd[15]; |
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} ts_bondorder; |
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|
| 48 |
EXTERN struct t_files { |
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int nfiles, append, batch, icurrent; |
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int ibatno; |
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} files; |
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|
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EXTERN struct t_minim_control { |
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int type, method, field, added_const; |
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char added_path[256],added_name[256]; |
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} minim_control; |
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|
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EXTERN struct t_minim_values { |
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int iprint, ndc, nconst; |
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float dielc; |
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} minim_values; |
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|
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|
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EXTERN struct t_units { |
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double bndunit, cbnd, qbnd; |
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double angunit, cang, qang, pang, sang, aaunit; |
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double stbnunit, ureyunit, torsunit, storunit, v14scale; |
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double aterm, bterm, cterm, dielec, chgscale; |
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} units; |
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|
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|
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struct t_user { |
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int dielec; |
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} user; |
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|
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EXTERN struct t_pcmfile { |
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char string[200]; |
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int head; |
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char token[20]; |
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int state; |
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unsigned int nocaps; |
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} pcmfile; |
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|
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EXTERN struct t_residues { |
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int nchain, ichainstart[10]; |
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int ngroup, iresnum[200], irestype[200], istartatom[200]; |
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} residues; |
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|
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EXTERN struct t_dipolemom { |
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double total, xdipole, ydipole, zdipole; |
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} dipolemom; |
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|
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struct t_dmomv { |
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float xn,yn,zn,xp,yp,zp; |
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} dmomv; |
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|
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#define NL gettoken(); if (pcmfile.head == 1000) goto L_30; |
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#define ALPHABETIC 2 |
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#define NUMERIC 1 |
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|
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// ======================================= |
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void message_alert(char *astring, char *title) |
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{ |
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// MessageBox(NULL, astring, title, MB_ICONEXCLAMATION); |
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printf("%s\n",astring); |
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} |
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// =================================== |
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void initialize_pcmodel(char *pfile) |
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{ |
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int i; |
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char string[256]; |
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strcpy(pcwindir,""); |
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user.dielec = FALSE; |
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units.dielec = 1.0; |
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dipolemom.total = 0.0; |
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use_external_chrg = FALSE; |
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use_gast_chrg = FALSE; |
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zero_data(); |
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// strcpy(string,mmxfile); |
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read_datafiles(pfile); |
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set_field(); |
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// initialize atom definitions |
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atom_def.natomtype = atom_k.natomtype; |
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for (i=1; i < MAXATOMTYPE; i++) |
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{ |
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atom_def.type[i] = atom_k.type[i]; |
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atom_def.valency[i] = atom_k.valency[i]; |
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atom_def.number[i] = atom_k.number[i]; |
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atom_def.ligands[i] = atom_k.ligands[i]; |
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atom_def.weight[i] = atom_k.weight[i]; |
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strcpy(atom_def.symbol[i],atom_k.symbol[i]); |
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} |
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LPTYPE = 20; |
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if (field.type == MMX ||field.type == MM2 ||field.type == MM3 ) |
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LPTYPE = 20; |
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else |
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LPTYPE = 0; |
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Openbox.ftype = FTYPE_PCM; |
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Savebox.ftype = FTYPE_PCM; |
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default_intype = MMX; |
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default_outtype = MMX; |
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strcpy(Openbox.path,pcwindir); |
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strcpy(Savebox.path,pcwindir); |
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hbond_flag = TRUE; |
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pot.use_hbond = TRUE; |
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reset_calc_parameters(); |
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curtype = 1; |
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natom = 0; |
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bonds.numbonds = -1; |
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residues.ngroup = 0; |
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/* minimizer control */ |
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minim_control.method = 3; |
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minim_control.field = MMX; |
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minim_control.added_const = FALSE; |
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// printout |
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minim_values.iprint = FALSE; |
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/* cutoffs */ |
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cutoffs.vdwcut = 10.0; |
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cutoffs.pmecut = 9.0; |
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cutoffs.chrgcut = 100.0; |
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cutoffs.dipcut = 8.0; |
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/* solvation stuff */ |
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pot.use_bounds = FALSE; |
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pot.use_image = FALSE; |
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pot.use_deform = FALSE; |
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pot.use_solv = FALSE; |
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} |
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|
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int initialize(void) |
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{ |
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curtype = 1; |
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natom = 0; |
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bonds.numbonds = -1; |
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reset_calc_parameters(); |
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pot.use_bounds = FALSE; |
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pot.use_image = FALSE; |
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pot.use_deform = FALSE; |
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dipolemom.total = 0.0; |
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// optimization flags |
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optimize_data.param_avail = FALSE; |
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optimize_data.converge = FALSE; |
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optimize_data.initial_energy = 0.0; |
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optimize_data.final_energy = 0.0; |
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optimize_data.initial_heat = 0.0; |
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optimize_data.final_heat = 0.0; |
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// |
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reset_atom_data(); |
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return(0); |
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} |
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/* ============================================== */ |
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void reset_calc_parameters(void) |
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{ |
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flags.noh = False; |
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flags.nohyd = False; |
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flags.immx = True; |
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|
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/* default to hydrogen bonding on */ |
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minim_values.ndc = 4; |
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minim_values.nconst= 0; |
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} |
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/* =============================================== */ |
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void pireset() |
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{ |
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long int i,mask; |
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mask = 1L << PI_MASK; |
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} |
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/* =============================================== */ |
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void reset_fixtype() |
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{ |
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long int i,mask; |
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mask = 1L << NO_RETYPE; |
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for (i = 1; i <= natom; i++) |
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atom[i].flags &= ~mask; |
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} |
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/* ------------------------- */ |
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void hbondreset() |
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{ |
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long int i,mask; |
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|
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mask = 1L << HBOND_MASK; |
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for (i = 1; i <= natom; i++) |
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atom[i].flags &= ~mask; |
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} |
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/* ------------------------- */ |
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void resetsubstrmem() |
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{ |
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} |
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/* ------------------------- */ |
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void coordreset() |
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{ |
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long int i,j, mask4,mask5,mask6,mask7,mask8; |
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|
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mask4 = 1L << METCOORD_MASK; |
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mask5 = 1L << SATMET_MASK; |
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mask6 = 1L << GT18e_MASK; |
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mask7 = 1L << LOWSPIN_MASK; |
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mask8 = 1L << SQPLAN_MASK; |
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|
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for (i=1; i <= natom; i++) |
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{ |
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atom[i].flags &= ~mask4; |
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atom[i].flags &= ~mask5; |
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atom[i].flags &= ~mask6; |
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atom[i].flags &= ~mask7; |
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atom[i].flags &= ~mask8; |
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|
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for (j=0; j < MAXIAT; j++) |
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{ |
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if (atom[i].bo[j] == 9) |
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{ |
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atom[i].bo[j] = 0; |
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atom[i].iat[j] = 0; |
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} |
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} |
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} |
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generate_bonds(); |
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} |
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/* ------------------------- */ |
| 259 |
void fixdisreset() |
| 260 |
{ |
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} |
| 262 |
/* ============================================== */ |
| 263 |
void fixangle_reset() |
| 264 |
{ |
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} |
| 266 |
/* ============================================== */ |
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void reset_atom_data(void) |
| 268 |
{ |
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int i, j; |
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|
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for (i = 0; i < MAXATOM; i++) |
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{ |
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selatom[i] = 0; |
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atom[i].use = 0; |
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atom[i].x = 0.0F; atom[i].y = 0.0F; atom[i].z = 0.0F; |
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atom[i].color = 0; |
| 277 |
atom[i].chrg_color = 7; |
| 278 |
atom[i].charge = 0.0F; |
| 279 |
atom[i].energy = 0.0F; |
| 280 |
atom[i].atomnum = 0; |
| 281 |
atom[i].serno = 0; |
| 282 |
atom[i].molecule = 0; |
| 283 |
atom[i].residue = 0; |
| 284 |
atom[i].formal_charge = 0; |
| 285 |
atom[i].atomwt = 0.0; |
| 286 |
atom[i].type = 0; |
| 287 |
atom[i].mmx_type = 0; |
| 288 |
atom[i].mm3_type = 0; |
| 289 |
atom[i].mmff_type = 0; |
| 290 |
atom[i].tclass = 0; |
| 291 |
*atom[i].name = '\0'; |
| 292 |
atom[i].flags = 0; |
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for (j = 0; j < MAXIAT; j++) |
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{ |
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atom[i].bo[j] = 0; |
| 296 |
atom[i].iat[j] = 0; |
| 297 |
} |
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for (j=0; j < MAXSS; j++) |
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{ |
| 300 |
atom[i].substr[j] = 0; |
| 301 |
substr.istract[j] = 0; |
| 302 |
} |
| 303 |
} |
| 304 |
} |
| 305 |
#ifdef PCM_WIN |
| 306 |
// ======================================= |
| 307 |
/*int strcasecmp(char *str1,char *str2) |
| 308 |
{ |
| 309 |
char c1,c2; |
| 310 |
while(1) |
| 311 |
{ |
| 312 |
c1 = tolower(*str1++); |
| 313 |
c2 = tolower(*str2++); |
| 314 |
if (c1 < c2) return -1; |
| 315 |
if (c1 > c2) return 1; |
| 316 |
if (c1 == 0) return 0; |
| 317 |
} |
| 318 |
} */ |
| 319 |
// ======================================== |
| 320 |
/*int strncasecmp(char *s1,char *s2,int n) |
| 321 |
{ |
| 322 |
int i; |
| 323 |
char c1, c2; |
| 324 |
for (i=0; i<n; i++) |
| 325 |
{ |
| 326 |
c1 = tolower(*s1++); |
| 327 |
c2 = tolower(*s2++); |
| 328 |
if (c1 < c2) return -1; |
| 329 |
if (c1 > c2) return 1; |
| 330 |
if (!c1) return 0; |
| 331 |
} |
| 332 |
return 0; |
| 333 |
}*/ |
| 334 |
#endif |
| 335 |
// void itoa(int n,char *s, int radix) |
| 336 |
//{ |
| 337 |
// sprintf(s,"%d",n); |
| 338 |
//} |
| 339 |
// ======================================== |
| 340 |
void remove_file(char *path,char *name) |
| 341 |
{ |
| 342 |
char tempname[255]; |
| 343 |
int ix; |
| 344 |
|
| 345 |
strcpy(tempname,""); |
| 346 |
if ( (ix = strlen(path)) != 0) |
| 347 |
{ |
| 348 |
strcpy(tempname,path); |
| 349 |
strcat(tempname,"\\"); |
| 350 |
strcat(tempname,name); |
| 351 |
} else |
| 352 |
{ |
| 353 |
strcpy(tempname,name); |
| 354 |
} |
| 355 |
remove(tempname); |
| 356 |
} |
