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33 * GROningen Mixture of Alchemy and Childrens' Stories
45 #include "gmx_fatal.h"
64 typedef struct gmx_atomprop {
66 aprop_t prop[epropNR];
67 gmx_residuetype_t restype;
72 /* NOTFOUND should be smallest, others larger in increasing priority */
73 enum { NOTFOUND=-4, WILDCARD, WILDPROT, PROTEIN };
75 /* return number of matching characters,
76 or NOTFOUND if not at least all characters in char *database match */
77 static int dbcmp_len(char *search, char *database)
82 while(search[i] && database[i] && (search[i]==database[i]) )
90 static int get_prop_index(aprop_t *ap,gmx_residuetype_t restype,
91 char *resnm,char *atomnm,
97 gmx_bool bProtein,bProtWild;
99 bProtein = gmx_residuetype_is_protein(restype,resnm);
100 bProtWild = (strcmp(resnm,"AAA")==0);
103 for(i=0; (i<ap->nprop); i++) {
104 rlen = dbcmp_len(resnm, ap->resnm[i]);
105 if (rlen == NOTFOUND) {
106 if ( (strcmp(ap->resnm[i],"*")==0) ||
107 (strcmp(ap->resnm[i],"???")==0) )
109 else if (strcmp(ap->resnm[i],"AAA")==0)
112 alen = dbcmp_len(atomnm, ap->atomnm[i]);
113 if ( (alen > NOTFOUND) && (rlen > NOTFOUND)) {
114 if ( ( (alen > malen) && (rlen >= mrlen)) ||
115 ( (rlen > mrlen) && (alen >= malen) ) ) {
123 *bExact = ((malen == (long int)strlen(atomnm)) &&
124 ((mrlen == (long int)strlen(resnm)) ||
125 ((mrlen == WILDPROT) && bProtWild) ||
126 ((mrlen == WILDCARD) && !bProtein && !bProtWild)));
129 fprintf(debug,"searching residue: %4s atom: %4s\n",resnm,atomnm);
131 fprintf(debug," not successful\n");
133 fprintf(debug," match: %4s %4s\n",ap->resnm[j],ap->atomnm[j]);
138 static void add_prop(aprop_t *ap,gmx_residuetype_t restype,
139 char *resnm,char *atomnm,
145 j = get_prop_index(ap,restype,resnm,atomnm,&bExact);
148 if (ap->nprop >= ap->maxprop) {
150 srenew(ap->resnm,ap->maxprop);
151 srenew(ap->atomnm,ap->maxprop);
152 srenew(ap->value,ap->maxprop);
153 srenew(ap->bAvail,ap->maxprop);
154 for(i=ap->nprop; (i<ap->maxprop); i++) {
155 ap->atomnm[i] = NULL;
158 ap->bAvail[i] = FALSE;
163 ap->atomnm[ap->nprop] = strdup(atomnm);
164 ap->resnm[ap->nprop] = strdup(resnm);
169 if (ap->value[j] == p)
170 fprintf(stderr,"Warning double identical entries for %s %s %g on line %d in file %s\n",
171 resnm,atomnm,p,line,ap->db);
173 fprintf(stderr,"Warning double different entries %s %s %g and %g on line %d in file %s\n"
174 "Using last entry (%g)\n",
175 resnm,atomnm,p,ap->value[j],line,ap->db,p);
180 ap->bAvail[j] = TRUE;
185 static void read_prop(gmx_atomprop_t aps,int eprop,double factor)
187 gmx_atomprop *ap2 = (gmx_atomprop*) aps;
189 char line[STRLEN],resnm[32],atomnm[32];
194 ap = &ap2->prop[eprop];
196 fp = libopen(ap->db);
198 while(get_a_line(fp,line,STRLEN)) {
200 if (sscanf(line,"%s %s %lf",resnm,atomnm,&pp) == 3) {
202 add_prop(ap,aps->restype,resnm,atomnm,pp,line_no);
205 fprintf(stderr,"WARNING: Error in file %s at line %d ignored\n",
209 /* for libraries we can use the low-level close routines */
215 static void set_prop(gmx_atomprop_t aps,int eprop)
217 gmx_atomprop *ap2 = (gmx_atomprop*) aps;
218 const char *fns[epropNR] = { "atommass.dat", "vdwradii.dat", "dgsolv.dat", "electroneg.dat", "elements.dat" };
219 double fac[epropNR] = { 1.0, 1.0, 418.4, 1.0, 1.0 };
220 double def[epropNR] = { 12.011, 0.14, 0.0, 2.2, -1 };
223 ap = &ap2->prop[eprop];
225 ap->db = strdup(fns[eprop]);
226 ap->def = def[eprop];
227 read_prop(aps,eprop,fac[eprop]);
230 fprintf(debug,"Entries in %s: %d\n",ap->db,ap->nprop);
232 if ( ( (!aps->bWarned) && (eprop == epropMass) ) || (eprop == epropVDW)) {
234 "WARNING: Masses and atomic (Van der Waals) radii will be guessed\n"
235 " based on residue and atom names, since they could not be\n"
236 " definitively assigned from the information in your input\n"
237 " files. These guessed numbers might deviate from the mass\n"
238 " and radius of the atom type. Please check the output\n"
239 " files if necessary.\n\n");
245 gmx_atomprop_t gmx_atomprop_init(void)
252 gmx_residuetype_init(&aps->restype);
253 aps->bWarned = FALSE;
255 return (gmx_atomprop_t)aps;
258 static void destroy_prop(aprop_t *ap)
265 for(i=0; i<ap->nprop; i++) {
266 sfree(ap->atomnm[i]);
276 void gmx_atomprop_destroy(gmx_atomprop_t aps)
278 gmx_atomprop *ap = (gmx_atomprop*) aps;
282 printf("\nWARNING: gmx_atomprop_destroy called with a NULL pointer\n\n");
286 for(p=0; p<epropNR; p++) {
287 destroy_prop(&ap->prop[p]);
290 gmx_residuetype_destroy(ap->restype);
295 gmx_bool gmx_atomprop_query(gmx_atomprop_t aps,
296 int eprop,const char *resnm,const char *atomnm,
299 gmx_atomprop *ap = (gmx_atomprop*) aps;
303 char atomname[MAXQ],resname[MAXQ];
307 if ((strlen(atomnm) > MAXQ-1) || (strlen(resnm) > MAXQ-1)) {
309 fprintf(debug,"WARNING: will only compare first %d characters\n",
312 if (isdigit(atomnm[0])) {
313 /* put digit after atomname */
314 for (i=1; (i<min(MAXQ-1,strlen(atomnm))); i++)
315 atomname[i-1] = atomnm[i];
316 atomname[i-1] = atomnm[0];
320 strncpy(atomname,atomnm,MAXQ-1);
323 strncpy(resname,resnm,MAXQ-1);
326 j = get_prop_index(&(ap->prop[eprop]),ap->restype,resname,
330 *value = ap->prop[eprop].value[j];
334 *value = ap->prop[eprop].def;
339 char *gmx_atomprop_element(gmx_atomprop_t aps,int atomnumber)
341 gmx_atomprop *ap = (gmx_atomprop*) aps;
344 set_prop(aps,epropElement);
345 for(i=0; (i<ap->prop[epropElement].nprop); i++) {
346 if (gmx_nint(ap->prop[epropElement].value[i]) == atomnumber) {
347 return ap->prop[epropElement].atomnm[i];
353 int gmx_atomprop_atomnumber(gmx_atomprop_t aps,const char *elem)
355 gmx_atomprop *ap = (gmx_atomprop*) aps;
358 set_prop(aps,epropElement);
359 for(i=0; (i<ap->prop[epropElement].nprop); i++) {
360 if (gmx_strcasecmp(ap->prop[epropElement].atomnm[i],elem) == 0) {
361 return gmx_nint(ap->prop[epropElement].value[i]);