First working version for version 2

Molecule/charge_calculation.h

@@ -0,0 +1,29 @@
+
+#define NUMBER_OF_ATOM_TYPE 25
+#define UNDEFINED_TRIPOS_ATOM_TYPE 99
+#define ATOM_TYPE_H    0
+#define ATOM_TYPE_C3   1
+#define ATOM_TYPE_C2   2
+#define ATOM_TYPE_CAR  3
+#define ATOM_TYPE_C1   4
+#define ATOM_TYPE_N4   5
+#define ATOM_TYPE_N3   6
+#define ATOM_TYPE_N2   7
+#define ATOM_TYPE_N1   8
+#define ATOM_TYPE_NAR  9
+#define ATOM_TYPE_NPL3 10
+#define ATOM_TYPE_NAM  11
+#define ATOM_TYPE_O3   12
+#define ATOM_TYPE_O2   13
+#define ATOM_TYPE_S3   14
+#define ATOM_TYPE_S2   15
+#define ATOM_TYPE_P3   16
+#define ATOM_TYPE_BR   17
+#define ATOM_TYPE_CL   18
+#define ATOM_TYPE_F    19
+#define ATOM_TYPE_I    20
+#define ATOM_TYPE_SO   21
+#define ATOM_TYPE_SO2  22
+#define ATOM_TYPE_OCO2 23
+#define ATOM_TYPE_CCAT 24
+#define OUT_OF_RANGE 100