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#define EXTERN extern
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#include "pcwin.h"
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#include "pcmod.h"
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#include "pot.h"
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#include "field.h"
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#include "cutoffs.h"
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#include "energies.h"
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#include "utility.h"
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#include "fix.h"
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#include "atom_k.h"
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void reset_atom_data(void);
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void reset_calc_parameters(void);
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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 *);
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void initialize_pcmodel(char *);
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void fixdisreset(void);
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void coordreset(void);
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void ddrivereset(void);
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void hbondreset(void);
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void pireset(void);
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void generate_bonds(void);
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void set_field(void);
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void fixangle_reset(void);
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void message_alert(char *, char *);
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int strmessage_alert(char *);
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void gettoken(void);
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void remove_file(char *,char *);
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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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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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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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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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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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struct t_user {
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int dielec;
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} user;
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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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EXTERN struct t_dipolemom {
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double total, xdipole, ydipole, zdipole;
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} dipolemom;
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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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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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fprintf(pcmlogfile,"%s\n",astring);
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}
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// ===================================
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void initialize_pcmodel(char *mmxfilename)
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{
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int i;
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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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zero_data();
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read_datafiles(mmxfilename);
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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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natom = 0;
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bonds.numbonds = -1;
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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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// fixed stuff
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fx_atom.natom_fix = 0;
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fx_dist.ndfix = 0;
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fx_angle.nafix = 0;
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fx_torsion.ntfix = 0;
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restrain_atom.natom_restrain = 0;
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}
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int initialize(void)
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{
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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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/* 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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}
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/* =============================================== */
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void reset_fixtype()
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{
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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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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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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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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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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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/* ------------------------- */
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void fixdisreset()
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{
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}
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/* ============================================== */
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void fixangle_reset()
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{
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}
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/* ============================================== */
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void reset_atom_data(void)
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{
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int i, j;
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for (i = 0; i < MAXATOM; i++)
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{
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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].charge = 0.0F;
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atom[i].energy = 0.0F;
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atom[i].atomnum = 0;
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atom[i].formal_charge = 0;
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atom[i].atomwt = 0.0;
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atom[i].type = 0;
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atom[i].mmx_type = 0;
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atom[i].mm3_type = 0;
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atom[i].mmff_type = 0;
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atom[i].tclass = 0;
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*atom[i].name = '\0';
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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;
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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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// ========================================
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void remove_file(char *path,char *name)
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{
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char tempname[255];
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int ix;
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strcpy(tempname,"");
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if ( (ix = strlen(path)) != 0)
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{
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strcpy(tempname,path);
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strcat(tempname,"\\");
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strcat(tempname,name);
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} else
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{
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strcpy(tempname,name);
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}
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remove(tempname);
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}
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