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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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#include "dipmom.h"
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void reset_atom_data(void);
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void reset_calc_parameters(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 set_field(void);
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void message_alert(char *, char *);
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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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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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// =======================================
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void message_alert(char *astring, char *title)
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{
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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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/* 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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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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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 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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