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lammps/src/MC/type_detector.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Author: Amin Aramoon (Johns Hopkins U) aaramoo1@jhu.edu
------------------------------------------------------------------------- */
#ifndef LMP_TYPE_DETECTOR_H
#define LMP_TYPE_DETECTOR_H
#include <stdlib.h>
#include <vector>
namespace LAMMPS_NS {
class TypeDetector {
struct Entity {
int *types; // list of atom types. * -> 0
int value;
int level;
Entity() {
types = NULL;
value = -1;
level = 0;
}
virtual ~Entity() {
delete[] types;
types = NULL;
}
};
public:
enum Style {BOND,ANGLE,DIHEDRAL,IMPROPER};
int type;
int length;
private:
TypeDetector() {}
public:
TypeDetector(enum Style t) : type(t) {length = 0;}
virtual ~TypeDetector() {
for (std::vector<Entity *>::iterator it = values.begin();
it != values.end(); ++it)
delete (*it);
}
bool init(const char* input) {
bool status = true;
std::vector<char*> args;
char* s = new char[128];
strcpy(s, input);
tokenize(s, args);
int len = args.size();
if (type == BOND)
length = 2;
else if (type == ANGLE)
length = 3;
else if (type == DIHEDRAL)
length = 4;
else if (type == IMPROPER)
length = 4;
int ntype = len / (length + 1);
int *t = new int[length];
int val = 0;
int iarg = 0;
for (int num = 0; num < ntype; num++) {
for (int i = 0; i < length; i++) {
if (strcmp(args[iarg], "*") == 0) t[i] = 0;
else if (isdigit(args[iarg][0])) t[i] = atoi(args[iarg]);
else status = false;
iarg++;
}
val = atoi(args[iarg++]);
if (!status) break;
this->set(t, val);
}
delete[] t;
delete[] s;
return status;
}
int get(const int *t1) {
for (std::vector<Entity *>::iterator it = values.begin();
it != values.end(); it++) {
if (equals((*it)->types, t1))
return (*it)->value;
}
return -1;
}
bool check_types(int nentitytypes, int natomtypes) {
int entitymax = 0;
int atommax = -1;
for (std::vector<Entity *>::iterator it = values.begin();
it != values.end(); it++) {
if ((*it)->value > entitymax) entitymax = (*it)->value;
int *types = (*it)->types;
for (int i = 0; i < length; ++i)
if (types[i] > atommax) atommax = types[i];
}
if (entitymax < 1 || entitymax > nentitytypes) return false;
if (atommax < 0 || atommax > natomtypes) return false;
return true;
}
private:
void set(const int *t1, int value) {
int i, p = 0;
for (i = 0; i < length; ++i)
p += (t1[i] == 0) ? 1 : 0;
std::vector<Entity *>::iterator it = values.begin();
bool equal = false;
while (it != values.end()) {
Entity *e = (*it);
if (equals(e->types, t1) && e->level == p) {
equal = true;
break;
} else if (e->level > p) {
break;
}
it++;
}
if (equal)
(*it)->value = value;
else {
Entity *ne = new Entity();
ne->types = new int[length];
for (int i = 0; i < length; ++i)
ne->types[i] = t1[i];
ne->value = value;
ne->level = p;
values.insert(it, ne);
}
}
int equals(const int *types, const int *id) {
int res = 1, res_rev = 1;
for (int i = 0; i < length; ++i) {
res *= (types[i] == id[i] || types[i] == 0) ? 1 : 0;
res_rev *= (types[i] == id[length - i - 1] || types[i] == 0) ? 1 : 0;
}
if (res == 1 || res_rev == 1)
return 1;
return 0;
}
void tokenize(char* &dup, std::vector<char*> & v) {
const char delim[] = { ' ', ',', ';' };
char *token = strtok(dup, delim);
while (token != NULL) {
v.push_back(token);
token = strtok(NULL, delim);
}
}
std::vector<Entity*> values;
};
}
#endif /* SRC_TYPE_DETECTOR_H */
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