xyz2pov/src/atom_parser.c

#include <stdio.h>
#include <stdlib.h>
#include <string.h>

#include "atom_parser.h"


struct linked_atom *head_main;
struct linked_atom *head_inUse;
int n_inUse;

int findAtomType_internal(char *, struct atom *);

void initializeParser(){
  char *token;
  char *delim = "\t ,;";
  struct linked_atom *temp_linked;
  const int buffer_size = 300;
  char lineBuffer[buffer_size]; 
  
  char *in_filename;
  char *in_file_env = "_xyz2pov_AtomTypes_";
  FILE *in_file;

  head_main = (struct linked_atom *)malloc(sizeof(struct linked_atom));
  head_main->next = NULL;
  
  head_inUse = (struct linked_atom *)malloc(sizeof(struct linked_atom));
  head_inUse->next = NULL;

  n_inUse = 0;

  in_filename = getenv(in_file_env);

  in_file = fopen(in_filename, "r");

  if(in_file == NULL){

    printf("Error reading AtomTypes file, is the _xyz2pov_AtomTypes_\n"
           "enviorment variable set?\n");
    exit(8);
  }
  
  while(fgets(lineBuffer, sizeof(lineBuffer), in_file) != NULL){
    
    if(lineBuffer[0] == '#' || lineBuffer[0] == '\n'){
      continue;
    }

    token = strtok(lineBuffer, delim);
    sscanf(token, "%s", head_main->myAtom.name);
    strtok(NULL, delim);
    strtok(NULL, delim);
    strtok(NULL, delim);
    token = strtok(NULL, delim);
    sscanf(token, "%lf", &head_main->myAtom.vanDerWallRadii);
    token = strtok(NULL, delim);
    sscanf(token, "%lf", &head_main->myAtom.covalentRadii);
    token = strtok(NULL, delim);
    sscanf(token, "%d", &head_main->myAtom.red);
    token = strtok(NULL, delim);
    sscanf(token, "%d", &head_main->myAtom.green);
    token = strtok(NULL, delim);
    sscanf(token, "%d", &head_main->myAtom.blue);
    
    temp_linked = (struct linked_atom *)malloc(sizeof(struct linked_atom));
    temp_linked->next = head_main;
    head_main = temp_linked;
  }

  fclose(in_file);
  return;
}
  

int findAtomType_internal(char *typeKey, struct atom *dummy_plug){

  struct linked_atom *link;

  link = head_main->next;

  while(link != NULL){

    if(!strcmp(link->myAtom.name, typeKey)){
      strcpy(dummy_plug->name, link->myAtom.name);
      dummy_plug->vanDerWallRadii = link->myAtom.vanDerWallRadii;
      dummy_plug->covalentRadii = link->myAtom.covalentRadii;
      dummy_plug->red = link->myAtom.red;
      dummy_plug->green = link->myAtom.green;
      dummy_plug->blue = link->myAtom.blue;
      
      return 1;
    }
    link = link->next;
  }
  return 0;
}


void update_types(char *new_key){
  
  int found = 0;
  
  struct linked_atom *link;
  
  link = head_inUse->next;
  
  while(link != NULL){
    
    if(!strcmp(link->myAtom.name, new_key)){
      found = 1;
    }
  
    link = link->next;
  }

  if(!found){
    found = findAtomType_internal(new_key, &head_inUse->myAtom);
    if(!found){
      fprintf(stderr, "Atom Type %s, not found!\n",
              new_key);
      exit(8);
    }
    
    link = (struct linked_atom *)malloc(sizeof(struct linked_atom));

    link->next = head_inUse;
    head_inUse = link;

    n_inUse++;
  }

  
}

int get_n_inUse(void){
  return n_inUse;
}


int findAtomType(char *typeKey, struct atom *dummy_plug){

  struct linked_atom *link;

  link = head_inUse->next;

  while(link != NULL){

    if(!strcmp(link->myAtom.name, typeKey)){
      strcpy(dummy_plug->name, link->myAtom.name);
      dummy_plug->vanDerWallRadii = link->myAtom.vanDerWallRadii;
      dummy_plug->covalentRadii = link->myAtom.covalentRadii;
      dummy_plug->red = link->myAtom.red;
      dummy_plug->green = link->myAtom.green;
      dummy_plug->blue = link->myAtom.blue;
      
      return 1;
    }
    link = link->next;
  }
  return 0;
}


struct linked_atom *get_type_list(){
  
  return head_inUse;
}

void clean_type_list(){

  struct linked_atom *current_atom;
  struct linked_atom *next_atom; /* place holders */
  
  
  current_atom = head_inUse->next;
  
  while(current_atom != NULL){
    
    next_atom = current_atom->next;
    free(current_atom);
    current_atom = next_atom;
  }
  
  head_inUse->next = NULL;
}
Revision:	61
Committed:	Thu Aug 1 21:12:33 2002 UTC (23 years, 3 months ago) by mmeineke
Content type:	text/plain
File size:	4001 byte(s)
Log Message:	This commit was generated by cvs2svn to compensate for changes in r60, which included commits to RCS files with non-trunk default branches.
#	User	Rev	Content
1	mmeineke	60	#include <stdio.h>
2			#include <stdlib.h>
3			#include <string.h>
4
5			#include "atom_parser.h"
6
7
8			struct linked_atom *head_main;
9			struct linked_atom *head_inUse;
10			int n_inUse;
11
12			int findAtomType_internal(char , struct atom );
13
14			void initializeParser(){
15			char *token;
16			char *delim = "\t ,;";
17			struct linked_atom *temp_linked;
18			const int buffer_size = 300;
19			char lineBuffer[buffer_size];
20
21			char *in_filename;
22			char *in_file_env = "_xyz2pov_AtomTypes_";
23			FILE *in_file;
24
25			head_main = (struct linked_atom *)malloc(sizeof(struct linked_atom));
26			head_main->next = NULL;
27
28			head_inUse = (struct linked_atom *)malloc(sizeof(struct linked_atom));
29			head_inUse->next = NULL;
30
31			n_inUse = 0;
32
33			in_filename = getenv(in_file_env);
34
35			in_file = fopen(in_filename, "r");
36
37			if(in_file == NULL){
38
39			printf("Error reading AtomTypes file, is the _xyz2pov_AtomTypes_\n"
40			"enviorment variable set?\n");
41			exit(8);
42			}
43
44			while(fgets(lineBuffer, sizeof(lineBuffer), in_file) != NULL){
45
46			if(lineBuffer[0] == '#' \|\| lineBuffer[0] == '\n'){
47			continue;
48			}
49
50			token = strtok(lineBuffer, delim);
51			sscanf(token, "%s", head_main->myAtom.name);
52			strtok(NULL, delim);
53			strtok(NULL, delim);
54			strtok(NULL, delim);
55			token = strtok(NULL, delim);
56			sscanf(token, "%lf", &head_main->myAtom.vanDerWallRadii);
57			token = strtok(NULL, delim);
58			sscanf(token, "%lf", &head_main->myAtom.covalentRadii);
59			token = strtok(NULL, delim);
60			sscanf(token, "%d", &head_main->myAtom.red);
61			token = strtok(NULL, delim);
62			sscanf(token, "%d", &head_main->myAtom.green);
63			token = strtok(NULL, delim);
64			sscanf(token, "%d", &head_main->myAtom.blue);
65
66			temp_linked = (struct linked_atom *)malloc(sizeof(struct linked_atom));
67			temp_linked->next = head_main;
68			head_main = temp_linked;
69			}
70
71			fclose(in_file);
72			return;
73			}
74
75
76			int findAtomType_internal(char typeKey, struct atom dummy_plug){
77
78			struct linked_atom *link;
79
80			link = head_main->next;
81
82			while(link != NULL){
83
84			if(!strcmp(link->myAtom.name, typeKey)){
85			strcpy(dummy_plug->name, link->myAtom.name);
86			dummy_plug->vanDerWallRadii = link->myAtom.vanDerWallRadii;
87			dummy_plug->covalentRadii = link->myAtom.covalentRadii;
88			dummy_plug->red = link->myAtom.red;
89			dummy_plug->green = link->myAtom.green;
90			dummy_plug->blue = link->myAtom.blue;
91
92			return 1;
93			}
94			link = link->next;
95			}
96			return 0;
97			}
98
99
100			void update_types(char *new_key){
101
102			int found = 0;
103
104			struct linked_atom *link;
105
106			link = head_inUse->next;
107
108			while(link != NULL){
109
110			if(!strcmp(link->myAtom.name, new_key)){
111			found = 1;
112			}
113
114			link = link->next;
115			}
116
117			if(!found){
118			found = findAtomType_internal(new_key, &head_inUse->myAtom);
119			if(!found){
120			fprintf(stderr, "Atom Type %s, not found!\n",
121			new_key);
122			exit(8);
123			}
124
125			link = (struct linked_atom *)malloc(sizeof(struct linked_atom));
126
127			link->next = head_inUse;
128			head_inUse = link;
129
130			n_inUse++;
131			}
132
133
134			}
135
136			int get_n_inUse(void){
137			return n_inUse;
138			}
139
140
141			int findAtomType(char typeKey, struct atom dummy_plug){
142
143			struct linked_atom *link;
144
145			link = head_inUse->next;
146
147			while(link != NULL){
148
149			if(!strcmp(link->myAtom.name, typeKey)){
150			strcpy(dummy_plug->name, link->myAtom.name);
151			dummy_plug->vanDerWallRadii = link->myAtom.vanDerWallRadii;
152			dummy_plug->covalentRadii = link->myAtom.covalentRadii;
153			dummy_plug->red = link->myAtom.red;
154			dummy_plug->green = link->myAtom.green;
155			dummy_plug->blue = link->myAtom.blue;
156
157			return 1;
158			}
159			link = link->next;
160			}
161			return 0;
162			}
163
164
165			struct linked_atom *get_type_list(){
166
167			return head_inUse;
168			}
169
170			void clean_type_list(){
171
172			struct linked_atom *current_atom;
173			struct linked_atom next_atom; / place holders */
174
175
176			current_atom = head_inUse->next;
177
178			while(current_atom != NULL){
179
180			next_atom = current_atom->next;
181			free(current_atom);
182			current_atom = next_atom;
183			}
184
185			head_inUse->next = NULL;
186			}