mengine/src/initiali.c

#define EXTERN extern

#include "pcwin.h"
#include "pcmod.h"
#include "pot.h"
#include "field.h"
#include "cutoffs.h"
#include "energies.h"
#include "utility.h"
#include "fix.h"
#include "atom_k.h"

void reset_atom_data(void);
void reset_calc_parameters(void);
FILE * fopen_path ( char * , char * , char * ) ;
void InitialTransform(void);
void zero_data(void);
void read_datafiles(char *);
void initialize_pcmodel(char *);
void fixdisreset(void);
void coordreset(void);
void ddrivereset(void);
void hbondreset(void);
void pireset(void);
void generate_bonds(void);
void set_field(void);
void fixangle_reset(void);
void message_alert(char *, char *);
int strmessage_alert(char *);
void gettoken(void);
void remove_file(char *,char *);

struct  t_optimize {
        int param_avail, converge;
        float initial_energy, final_energy, initial_heat, final_heat;
        } optimize_data;

EXTERN struct t_files {
        int nfiles, append, batch, icurrent;
        int ibatno;
        } files;

EXTERN struct t_minim_control {
        int type, method, field, added_const;
        char added_path[256],added_name[256];
        } minim_control;

EXTERN struct t_minim_values {
        int iprint, ndc, nconst;
        float dielc;
        } minim_values;
                
EXTERN struct t_units {
        double bndunit, cbnd, qbnd;
        double angunit, cang, qang, pang, sang, aaunit;
        double stbnunit, ureyunit, torsunit, storunit, v14scale;
        double aterm, bterm, cterm, dielec, chgscale;
        } units;

struct t_user {
        int dielec;
        } user;

EXTERN struct t_pcmfile {
        char string[200];
        int head;
        char token[20];
        int state;
        unsigned int nocaps;
        }       pcmfile;

EXTERN struct t_dipolemom {
        double total, xdipole, ydipole, zdipole;
       }  dipolemom;


#define NL gettoken(); if (pcmfile.head == 1000) goto L_30;
#define ALPHABETIC      2
#define NUMERIC 1

// =======================================
void message_alert(char *astring, char *title)
{
//    MessageBox(NULL, astring, title, MB_ICONEXCLAMATION);
  fprintf(pcmlogfile,"%s\n",astring);
}
// ===================================
void initialize_pcmodel(char *mmxfilename)
{
    int i;
    user.dielec = FALSE;
    units.dielec = 1.0;
    dipolemom.total = 0.0;
    zero_data();
    read_datafiles(mmxfilename);
    set_field();
    // initialize atom definitions
    atom_def.natomtype = atom_k.natomtype;
    for (i=1; i < MAXATOMTYPE; i++)
      {
        atom_def.type[i] = atom_k.type[i];
        atom_def.valency[i] = atom_k.valency[i];
        atom_def.number[i] = atom_k.number[i];
        atom_def.ligands[i] = atom_k.ligands[i];
        atom_def.weight[i] = atom_k.weight[i];
        strcpy(atom_def.symbol[i],atom_k.symbol[i]);
      }
    LPTYPE = 20;
    if (field.type == MMX ||field.type == MM2 ||field.type == MM3  )
      LPTYPE = 20;
    else
      LPTYPE = 0;
    Openbox.ftype = FTYPE_PCM;
    Savebox.ftype = FTYPE_PCM;
    default_intype = MMX;
    default_outtype = MMX;
    strcpy(Openbox.path,pcwindir);
    strcpy(Savebox.path,pcwindir);
    hbond_flag = TRUE;
    pot.use_hbond = TRUE;
    reset_calc_parameters();
    natom = 0;
    bonds.numbonds = -1;
    /*  minimizer control */
    minim_control.method = 3;
    minim_control.field = MMX;
    minim_control.added_const = FALSE;
    // printout
    minim_values.iprint = FALSE;
    /*  cutoffs    */
    cutoffs.vdwcut = 10.0;
    cutoffs.pmecut = 9.0;
    cutoffs.chrgcut = 100.0;
    cutoffs.dipcut = 8.0;
    /*  solvation stuff  */
    pot.use_bounds = FALSE;
    pot.use_image = FALSE;
    pot.use_deform = FALSE;
    pot.use_solv = FALSE;
    // fixed stuff
    fx_atom.natom_fix = 0;
    fx_dist.ndfix = 0;
    fx_angle.nafix = 0;
    fx_torsion.ntfix = 0;
    restrain_atom.natom_restrain = 0;
}

int initialize(void)
{
  natom = 0;
  bonds.numbonds = -1;
  reset_calc_parameters();
  pot.use_bounds = FALSE;
    pot.use_image = FALSE;
    pot.use_deform = FALSE;
    dipolemom.total = 0.0;
// optimization flags
    optimize_data.param_avail = FALSE;
    optimize_data.converge = FALSE;
    optimize_data.initial_energy = 0.0;
    optimize_data.final_energy = 0.0;
    optimize_data.initial_heat = 0.0;
    optimize_data.final_heat = 0.0;
//
    reset_atom_data();
    return(0);
}
/* ============================================== */
void reset_calc_parameters(void)
{

/* default to hydrogen bonding on  */
   minim_values.ndc = 4;
   minim_values.nconst= 0;
}
/* =============================================== */
void pireset()
{
}
/* =============================================== */
void reset_fixtype()
{
}
/* ------------------------- */
void hbondreset()
{
        long int i,mask;

        mask = 1L << HBOND_MASK;
        for (i = 1; i <= natom; i++)
                atom[i].flags &= ~mask;
}
/* ------------------------- */
void resetsubstrmem()
{
}
/* ------------------------- */
void coordreset()
{
        long int i,j, mask4,mask5,mask6,mask7,mask8;

        mask4 = 1L << METCOORD_MASK;
        mask5 = 1L << SATMET_MASK;
        mask6 = 1L << GT18e_MASK;
        mask7 = 1L << LOWSPIN_MASK;
        mask8 = 1L << SQPLAN_MASK;

        for (i=1; i <= natom; i++)
        {
                atom[i].flags &= ~mask4;
                atom[i].flags &= ~mask5;
                atom[i].flags &= ~mask6;
                atom[i].flags &= ~mask7;
                atom[i].flags &= ~mask8;

                for (j=0; j < MAXIAT; j++)
                {
                        if (atom[i].bo[j] == 9)
                        {
                                atom[i].bo[j] = 0;
                                atom[i].iat[j] = 0;
                        }
                }
        }
        generate_bonds();
}               
/* ------------------------- */
void fixdisreset()
{
}
/* ============================================== */
void fixangle_reset()
{
}
/* ============================================== */       
void reset_atom_data(void)
{
        int i, j;

    for (i = 0; i < MAXATOM; i++) 
    {
        atom[i].use = 0;
        atom[i].x = 0.0F; atom[i].y = 0.0F; atom[i].z = 0.0F;
        atom[i].charge = 0.0F;
        atom[i].energy = 0.0F;
        atom[i].atomnum = 0;
        atom[i].formal_charge = 0;
        atom[i].atomwt = 0.0;
        atom[i].type = 0;
        atom[i].mmx_type = 0;
        atom[i].mm3_type = 0;
        atom[i].mmff_type = 0;
        atom[i].tclass = 0;
        *atom[i].name = '\0';
        atom[i].flags = 0;
        for (j = 0; j < MAXIAT; j++) 
        {
           atom[i].bo[j] = 0;
           atom[i].iat[j] = 0;
        }
     }
}
// ========================================
void remove_file(char *path,char *name)
{
    char tempname[255];
    int ix;

    strcpy(tempname,"");
    if ( (ix = strlen(path)) != 0)
    {
        strcpy(tempname,path);
        strcat(tempname,"\\");
        strcat(tempname,name);
    } else
    {
        strcpy(tempname,name);
    }
    remove(tempname);
}
Revision:	58
Committed:	Mon Dec 1 06:44:59 2008 UTC (10 years, 9 months ago) by wdelano
File size:	7269 byte(s)
Log Message:	code merge 20081130
Line	File contents
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 "atom_k.h"
12
13	void reset_atom_data(void);
14	void reset_calc_parameters(void);
15	FILE * fopen_path ( char * , char * , char * ) ;
16	void InitialTransform(void);
17	void zero_data(void);
18	void read_datafiles(char *);
19	void initialize_pcmodel(char *);
20	void fixdisreset(void);
21	void coordreset(void);
22	void ddrivereset(void);
23	void hbondreset(void);
24	void pireset(void);
25	void generate_bonds(void);
26	void set_field(void);
27	void fixangle_reset(void);
28	void message_alert(char , char );
29	int strmessage_alert(char *);
30	void gettoken(void);
31	void remove_file(char ,char );
32
33	struct t_optimize {
34	int param_avail, converge;
35	float initial_energy, final_energy, initial_heat, final_heat;
36	} optimize_data;
37
38	EXTERN struct t_files {
39	int nfiles, append, batch, icurrent;
40	int ibatno;
41	} files;
42
43	EXTERN struct t_minim_control {
44	int type, method, field, added_const;
45	char added_path[256],added_name[256];
46	} minim_control;
47
48	EXTERN struct t_minim_values {
49	int iprint, ndc, nconst;
50	float dielc;
51	} minim_values;
52
53	EXTERN struct t_units {
54	double bndunit, cbnd, qbnd;
55	double angunit, cang, qang, pang, sang, aaunit;
56	double stbnunit, ureyunit, torsunit, storunit, v14scale;
57	double aterm, bterm, cterm, dielec, chgscale;
58	} units;
59
60	struct t_user {
61	int dielec;
62	} user;
63
64	EXTERN struct t_pcmfile {
65	char string[200];
66	int head;
67	char token[20];
68	int state;
69	unsigned int nocaps;
70	} pcmfile;
71
72	EXTERN struct t_dipolemom {
73	double total, xdipole, ydipole, zdipole;
74	} dipolemom;
75
76
77	#define NL gettoken(); if (pcmfile.head == 1000) goto L_30;
78	#define ALPHABETIC 2
79	#define NUMERIC 1
80
81	// =======================================
82	void message_alert(char astring, char title)
83	{
84	// MessageBox(NULL, astring, title, MB_ICONEXCLAMATION);
85	fprintf(pcmlogfile,"%s\n",astring);
86	}
87	// ===================================
88	void initialize_pcmodel(char *mmxfilename)
89	{
90	int i;
91	user.dielec = FALSE;
92	units.dielec = 1.0;
93	dipolemom.total = 0.0;
94	zero_data();
95	read_datafiles(mmxfilename);
96	set_field();
97	// initialize atom definitions
98	atom_def.natomtype = atom_k.natomtype;
99	for (i=1; i < MAXATOMTYPE; i++)
100	{
101	atom_def.type[i] = atom_k.type[i];
102	atom_def.valency[i] = atom_k.valency[i];
103	atom_def.number[i] = atom_k.number[i];
104	atom_def.ligands[i] = atom_k.ligands[i];
105	atom_def.weight[i] = atom_k.weight[i];
106	strcpy(atom_def.symbol[i],atom_k.symbol[i]);
107	}
108	LPTYPE = 20;
109	if (field.type == MMX \|\|field.type == MM2 \|\|field.type == MM3 )
110	LPTYPE = 20;
111	else
112	LPTYPE = 0;
113	Openbox.ftype = FTYPE_PCM;
114	Savebox.ftype = FTYPE_PCM;
115	default_intype = MMX;
116	default_outtype = MMX;
117	strcpy(Openbox.path,pcwindir);
118	strcpy(Savebox.path,pcwindir);
119	hbond_flag = TRUE;
120	pot.use_hbond = TRUE;
121	reset_calc_parameters();
122	natom = 0;
123	bonds.numbonds = -1;
124	/* minimizer control */
125	minim_control.method = 3;
126	minim_control.field = MMX;
127	minim_control.added_const = FALSE;
128	// printout
129	minim_values.iprint = FALSE;
130	/* cutoffs */
131	cutoffs.vdwcut = 10.0;
132	cutoffs.pmecut = 9.0;
133	cutoffs.chrgcut = 100.0;
134	cutoffs.dipcut = 8.0;
135	/* solvation stuff */
136	pot.use_bounds = FALSE;
137	pot.use_image = FALSE;
138	pot.use_deform = FALSE;
139	pot.use_solv = FALSE;
140	// fixed stuff
141	fx_atom.natom_fix = 0;
142	fx_dist.ndfix = 0;
143	fx_angle.nafix = 0;
144	fx_torsion.ntfix = 0;
145	restrain_atom.natom_restrain = 0;
146	}
147
148	int initialize(void)
149	{
150	natom = 0;
151	bonds.numbonds = -1;
152	reset_calc_parameters();
153	pot.use_bounds = FALSE;
154	pot.use_image = FALSE;
155	pot.use_deform = FALSE;
156	dipolemom.total = 0.0;
157	// optimization flags
158	optimize_data.param_avail = FALSE;
159	optimize_data.converge = FALSE;
160	optimize_data.initial_energy = 0.0;
161	optimize_data.final_energy = 0.0;
162	optimize_data.initial_heat = 0.0;
163	optimize_data.final_heat = 0.0;
164	//
165	reset_atom_data();
166	return(0);
167	}
168	/* ============================================== */
169	void reset_calc_parameters(void)
170	{
171
172	/* default to hydrogen bonding on */
173	minim_values.ndc = 4;
174	minim_values.nconst= 0;
175	}
176	/* =============================================== */
177	void pireset()
178	{
179	}
180	/* =============================================== */
181	void reset_fixtype()
182	{
183	}
184	/* ------------------------- */
185	void hbondreset()
186	{
187	long int i,mask;
188
189	mask = 1L << HBOND_MASK;
190	for (i = 1; i <= natom; i++)
191	atom[i].flags &= ~mask;
192	}
193	/* ------------------------- */
194	void resetsubstrmem()
195	{
196	}
197	/* ------------------------- */
198	void coordreset()
199	{
200	long int i,j, mask4,mask5,mask6,mask7,mask8;
201
202	mask4 = 1L << METCOORD_MASK;
203	mask5 = 1L << SATMET_MASK;
204	mask6 = 1L << GT18e_MASK;
205	mask7 = 1L << LOWSPIN_MASK;
206	mask8 = 1L << SQPLAN_MASK;
207
208	for (i=1; i <= natom; i++)
209	{
210	atom[i].flags &= ~mask4;
211	atom[i].flags &= ~mask5;
212	atom[i].flags &= ~mask6;
213	atom[i].flags &= ~mask7;
214	atom[i].flags &= ~mask8;
215
216	for (j=0; j < MAXIAT; j++)
217	{
218	if (atom[i].bo[j] == 9)
219	{
220	atom[i].bo[j] = 0;
221	atom[i].iat[j] = 0;
222	}
223	}
224	}
225	generate_bonds();
226	}
227	/* ------------------------- */
228	void fixdisreset()
229	{
230	}
231	/* ============================================== */
232	void fixangle_reset()
233	{
234	}
235	/* ============================================== */
236	void reset_atom_data(void)
237	{
238	int i, j;
239
240	for (i = 0; i < MAXATOM; i++)
241	{
242	atom[i].use = 0;
243	atom[i].x = 0.0F; atom[i].y = 0.0F; atom[i].z = 0.0F;
244	atom[i].charge = 0.0F;
245	atom[i].energy = 0.0F;
246	atom[i].atomnum = 0;
247	atom[i].formal_charge = 0;
248	atom[i].atomwt = 0.0;
249	atom[i].type = 0;
250	atom[i].mmx_type = 0;
251	atom[i].mm3_type = 0;
252	atom[i].mmff_type = 0;
253	atom[i].tclass = 0;
254	*atom[i].name = '\0';
255	atom[i].flags = 0;
256	for (j = 0; j < MAXIAT; j++)
257	{
258	atom[i].bo[j] = 0;
259	atom[i].iat[j] = 0;
260	}
261	}
262	}
263	// ========================================
264	void remove_file(char path,char name)
265	{
266	char tempname[255];
267	int ix;
268
269	strcpy(tempname,"");
270	if ( (ix = strlen(path)) != 0)
271	{
272	strcpy(tempname,path);
273	strcat(tempname,"\\");
274	strcat(tempname,name);
275	} else
276	{
277	strcpy(tempname,name);
278	}
279	remove(tempname);
280	}