Add EAM force field

Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>

src/includes/eam.h

@@ -0,0 +1,54 @@
+/*
+ * =======================================================================================
+ *
+ *   Author:   Jan Eitzinger (je), jan.eitzinger@fau.de
+ *   Copyright (c) 2020 RRZE, University Erlangen-Nuremberg
+ *
+ *   This file is part of MD-Bench.
+ *
+ *   MD-Bench is free software: you can redistribute it and/or modify it
+ *   under the terms of the GNU Lesser General Public License as published
+ *   by the Free Software Foundation, either version 3 of the License, or
+ *   (at your option) any later version.
+ *
+ *   MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY
+ *   WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A
+ *   PARTICULAR PURPOSE.  See the GNU Lesser General Public License for more
+ *   details.
+ *
+ *   You should have received a copy of the GNU Lesser General Public License along
+ *   with MD-Bench.  If not, see <https://www.gnu.org/licenses/>.
+ * =======================================================================================
+ */
+#include <atom.h>
+#include <parameter.h>
+
+#ifndef __EAM_H_
+#define __EAM_H_
+typedef struct {
+    int nrho, nr;
+    MD_FLOAT drho, dr, cut, mass;
+    MD_FLOAT *frho, *rhor, *zr;
+} Funcfl;
+
+typedef struct {
+    MD_FLOAT* fp;
+    int nmax;
+    int nrho, nr;
+    int nrho_tot, nr_tot;
+    MD_FLOAT dr, rdr, drho, rdrho;
+    MD_FLOAT *frho, *rhor, *z2r;
+    MD_FLOAT *rhor_spline, *frho_spline, *z2r_spline;
+    MD_FLOAT *cutforcesq;
+    Funcfl* file;
+} Eam;
+
+void init_eam(Eam* eam, int ntypes);
+void coeff(Eam* eam, const char* arg);
+void init_style(Eam* eam);
+void read_file(Funcfl* file, const char* filename);
+void file2array(Eam* eam);
+void array2spline(Eam* eam);
+void interpolate(MMD_int n, MMD_float delta, MMD_float* f, MMD_float* spline);
+void grab(FILE* fptr, MMD_int n, MMD_float* list);
+#endif

src/includes/parameter.h

@@ -23,6 +23,9 @@
 #ifndef __PARAMETER_H_
 #define __PARAMETER_H_
 
+#define FF_LJ   0
+#define FF_EAM  1
+
 #if PRECISION == 1
 #define MD_FLOAT float
 #else
@@ -30,6 +33,7 @@
 #endif
 
 typedef struct {
+    char* input_file;
     MD_FLOAT epsilon;
     MD_FLOAT sigma6;
     MD_FLOAT temp;