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"
#include "dipmom.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 *);


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;
                
struct t_user {
        int dielec;
        } user;

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


#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;
    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:	63
Committed:	Wed Dec 3 03:46:32 2008 UTC (13 years, 5 months ago) by gilbertke
File size:	6512 byte(s)
Log Message:	updated read_sdf type_mmx and first pass at using best practices
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	#include "dipmom.h"
13
14	void reset_atom_data(void);
15	void reset_calc_parameters(void);
16	FILE * fopen_path ( char * , char * , char * ) ;
17	void InitialTransform(void);
18	void zero_data(void);
19	void read_datafiles(char *);
20	void initialize_pcmodel(char *);
21	void fixdisreset(void);
22	void coordreset(void);
23	void ddrivereset(void);
24	void hbondreset(void);
25	void pireset(void);
26	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 remove_file(char ,char );
33
34
35	EXTERN struct t_files {
36	int nfiles, append, batch, icurrent;
37	int ibatno;
38	} files;
39
40	EXTERN struct t_minim_control {
41	int type, method, field, added_const;
42	char added_path[256],added_name[256];
43	} minim_control;
44
45	EXTERN struct t_minim_values {
46	int iprint, ndc, nconst;
47	float dielc;
48	} minim_values;
49
50	struct t_user {
51	int dielec;
52	} user;
53
54	EXTERN struct t_pcmfile {
55	char string[200];
56	int head;
57	char token[20];
58	int state;
59	unsigned int nocaps;
60	} pcmfile;
61
62
63	#define NL gettoken(); if (pcmfile.head == 1000) goto L_30;
64	#define ALPHABETIC 2
65	#define NUMERIC 1
66
67	// =======================================
68	void message_alert(char astring, char title)
69	{
70	// MessageBox(NULL, astring, title, MB_ICONEXCLAMATION);
71	fprintf(pcmlogfile,"%s\n",astring);
72	}
73	// ===================================
74	void initialize_pcmodel(char *mmxfilename)
75	{
76	int i;
77	user.dielec = FALSE;
78	units.dielec = 1.0;
79	dipolemom.total = 0.0;
80	zero_data();
81	read_datafiles(mmxfilename);
82	set_field();
83	// initialize atom definitions
84	atom_def.natomtype = atom_k.natomtype;
85	for (i=1; i < MAXATOMTYPE; i++)
86	{
87	atom_def.type[i] = atom_k.type[i];
88	atom_def.valency[i] = atom_k.valency[i];
89	atom_def.number[i] = atom_k.number[i];
90	atom_def.ligands[i] = atom_k.ligands[i];
91	atom_def.weight[i] = atom_k.weight[i];
92	strcpy(atom_def.symbol[i],atom_k.symbol[i]);
93	}
94	LPTYPE = 20;
95	if (field.type == MMX \|\|field.type == MM2 \|\|field.type == MM3 )
96	LPTYPE = 20;
97	else
98	LPTYPE = 0;
99	Openbox.ftype = FTYPE_PCM;
100	Savebox.ftype = FTYPE_PCM;
101	default_intype = MMX;
102	default_outtype = MMX;
103	strcpy(Openbox.path,pcwindir);
104	strcpy(Savebox.path,pcwindir);
105	hbond_flag = TRUE;
106	pot.use_hbond = TRUE;
107	reset_calc_parameters();
108	natom = 0;
109	bonds.numbonds = -1;
110	/* minimizer control */
111	minim_control.method = 3;
112	minim_control.field = MMX;
113	minim_control.added_const = FALSE;
114	// printout
115	minim_values.iprint = FALSE;
116	/* cutoffs */
117	cutoffs.vdwcut = 10.0;
118	cutoffs.pmecut = 9.0;
119	cutoffs.chrgcut = 100.0;
120	cutoffs.dipcut = 8.0;
121	/* solvation stuff */
122	pot.use_bounds = FALSE;
123	pot.use_image = FALSE;
124	pot.use_deform = FALSE;
125	pot.use_solv = FALSE;
126	// fixed stuff
127	fx_atom.natom_fix = 0;
128	fx_dist.ndfix = 0;
129	fx_angle.nafix = 0;
130	fx_torsion.ntfix = 0;
131	restrain_atom.natom_restrain = 0;
132	}
133
134	int initialize(void)
135	{
136	natom = 0;
137	bonds.numbonds = -1;
138	reset_calc_parameters();
139	pot.use_bounds = FALSE;
140	pot.use_image = FALSE;
141	pot.use_deform = FALSE;
142	dipolemom.total = 0.0;
143	reset_atom_data();
144	return(0);
145	}
146	/* ============================================== */
147	void reset_calc_parameters(void)
148	{
149
150	/* default to hydrogen bonding on */
151	minim_values.ndc = 4;
152	minim_values.nconst= 0;
153	}
154	/* =============================================== */
155	void pireset()
156	{
157	}
158	/* =============================================== */
159	void reset_fixtype()
160	{
161	}
162	/* ------------------------- */
163	void hbondreset()
164	{
165	long int i,mask;
166
167	mask = 1L << HBOND_MASK;
168	for (i = 1; i <= natom; i++)
169	atom[i].flags &= ~mask;
170	}
171	/* ------------------------- */
172	void resetsubstrmem()
173	{
174	}
175	/* ------------------------- */
176	void coordreset()
177	{
178	long int i,j, mask4,mask5,mask6,mask7,mask8;
179
180	mask4 = 1L << METCOORD_MASK;
181	mask5 = 1L << SATMET_MASK;
182	mask6 = 1L << GT18e_MASK;
183	mask7 = 1L << LOWSPIN_MASK;
184	mask8 = 1L << SQPLAN_MASK;
185
186	for (i=1; i <= natom; i++)
187	{
188	atom[i].flags &= ~mask4;
189	atom[i].flags &= ~mask5;
190	atom[i].flags &= ~mask6;
191	atom[i].flags &= ~mask7;
192	atom[i].flags &= ~mask8;
193
194	for (j=0; j < MAXIAT; j++)
195	{
196	if (atom[i].bo[j] == 9)
197	{
198	atom[i].bo[j] = 0;
199	atom[i].iat[j] = 0;
200	}
201	}
202	}
203	generate_bonds();
204	}
205	/* ------------------------- */
206	void fixdisreset()
207	{
208	}
209	/* ============================================== */
210	void fixangle_reset()
211	{
212	}
213	/* ============================================== */
214	void reset_atom_data(void)
215	{
216	int i, j;
217
218	for (i = 0; i < MAXATOM; i++)
219	{
220	atom[i].use = 0;
221	atom[i].x = 0.0F; atom[i].y = 0.0F; atom[i].z = 0.0F;
222	atom[i].charge = 0.0F;
223	atom[i].energy = 0.0F;
224	atom[i].atomnum = 0;
225	atom[i].formal_charge = 0;
226	atom[i].atomwt = 0.0;
227	atom[i].type = 0;
228	atom[i].mmx_type = 0;
229	atom[i].mm3_type = 0;
230	atom[i].mmff_type = 0;
231	atom[i].tclass = 0;
232	*atom[i].name = '\0';
233	atom[i].flags = 0;
234	for (j = 0; j < MAXIAT; j++)
235	{
236	atom[i].bo[j] = 0;
237	atom[i].iat[j] = 0;
238	}
239	}
240	}
241	// ========================================
242	void remove_file(char path,char name)
243	{
244	char tempname[255];
245	int ix;
246
247	strcpy(tempname,"");
248	if ( (ix = strlen(path)) != 0)
249	{
250	strcpy(tempname,path);
251	strcat(tempname,"\\");
252	strcat(tempname,name);
253	} else
254	{
255	strcpy(tempname,name);
256	}
257	remove(tempname);
258	}