/*
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
- *
+ *
* And Hey:
* Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
*/
#include "gmx_fatal.h"
#define BUFSIZE 1024
-static void atom_not_found(int fatal_errno,const char *file,int line,
- const char *atomname,int resind,
+static void atom_not_found(int fatal_errno, const char *file, int line,
+ const char *atomname, int resind,
const char *resname,
- const char *bondtype,gmx_bool bAllowMissing)
+ const char *bondtype, gmx_bool bAllowMissing)
{
char message_buffer[BUFSIZE];
- if (strcmp(bondtype,"check") != 0)
+ if (strcmp(bondtype, "check") != 0)
{
if (0 != strcmp(bondtype, "atom"))
{
}
else
{
- gmx_fatal(fatal_errno,file,line,message_buffer);
+ gmx_fatal(fatal_errno, file, line, message_buffer);
}
}
}
-
-atom_id search_atom(const char *type,int start,
+
+atom_id search_atom(const char *type, int start,
t_atoms *atoms,
- const char *bondtype,gmx_bool bAllowMissing)
+ const char *bondtype, gmx_bool bAllowMissing)
{
- int i,resind=-1;
- gmx_bool bPrevious,bNext;
- int natoms = atoms->nr;
- t_atom *at = atoms->atom;
- char ** const * anm = atoms->atomname;
+ int i, resind = -1;
+ gmx_bool bPrevious, bNext;
+ int natoms = atoms->nr;
+ t_atom *at = atoms->atom;
+ char ** const * anm = atoms->atomname;
- bPrevious = (strchr(type,'-') != NULL);
- bNext = (strchr(type,'+') != NULL);
+ bPrevious = (strchr(type, '-') != NULL);
+ bNext = (strchr(type, '+') != NULL);
- if (!bPrevious) {
- resind = at[start].resind;
- if (bNext) {
- /* The next residue */
- type++;
- while ((start<natoms) && (at[start].resind == resind))
- start++;
- if (start < natoms)
- resind = at[start].resind;
- }
-
- for(i=start; (i<natoms) && (bNext || (at[i].resind == resind)); i++) {
- if (anm[i] && gmx_strcasecmp(type,*(anm[i]))==0)
- return (atom_id) i;
- }
- if (!(bNext && at[start].resind==at[natoms-1].resind))
+ if (!bPrevious)
{
- atom_not_found(FARGS,type,at[start].resind,*atoms->resinfo[resind].name,bondtype,bAllowMissing);
+ resind = at[start].resind;
+ if (bNext)
+ {
+ /* The next residue */
+ type++;
+ while ((start < natoms) && (at[start].resind == resind))
+ {
+ start++;
+ }
+ if (start < natoms)
+ {
+ resind = at[start].resind;
+ }
+ }
+
+ for (i = start; (i < natoms) && (bNext || (at[i].resind == resind)); i++)
+ {
+ if (anm[i] && gmx_strcasecmp(type, *(anm[i])) == 0)
+ {
+ return (atom_id) i;
+ }
+ }
+ if (!(bNext && at[start].resind == at[natoms-1].resind))
+ {
+ atom_not_found(FARGS, type, at[start].resind, *atoms->resinfo[resind].name, bondtype, bAllowMissing);
+ }
}
- }
- else {
- /* The previous residue */
- type++;
- if (start > 0)
- resind = at[start-1].resind;
- for(i=start-1; (i>=0) /*&& (at[i].resind == resind)*/; i--)
- if (gmx_strcasecmp(type,*(anm[i]))==0)
- return (atom_id) i;
- if (start > 0)
+ else
{
- atom_not_found(FARGS,type,at[start].resind,*atoms->resinfo[resind].name,bondtype,bAllowMissing);
+ /* The previous residue */
+ type++;
+ if (start > 0)
+ {
+ resind = at[start-1].resind;
+ }
+ for (i = start-1; (i >= 0) /*&& (at[i].resind == resind)*/; i--)
+ {
+ if (gmx_strcasecmp(type, *(anm[i])) == 0)
+ {
+ return (atom_id) i;
+ }
+ }
+ if (start > 0)
+ {
+ atom_not_found(FARGS, type, at[start].resind, *atoms->resinfo[resind].name, bondtype, bAllowMissing);
+ }
}
- }
- return NO_ATID;
+ return NO_ATID;
}
-void set_at(t_atom *at,real m,real q,int type,int resind)
+void set_at(t_atom *at, real m, real q, int type, int resind)
{
- at->m=m;
- at->q=q;
- at->type=type;
- at->resind=resind;
+ at->m = m;
+ at->q = q;
+ at->type = type;
+ at->resind = resind;
}