Parameter#lookup (and related methods) can now look up parameters from the atom indic...

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@322 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/MolLib/Ruby_bind/ruby_bind.c b/MolLib/Ruby_bind/ruby_bind.c
index bdf4c39..0448c4c 100644 (file)
--- a/MolLib/Ruby_bind/ruby_bind.c
+++ b/MolLib/Ruby_bind/ruby_bind.c
@@ -2659,6 +2659,7 @@ s_Parameter_Lookup_sub(int argc, VALUE *argv, int parType, Molecule *mol)
 {
        VALUE atval, optval;
        UInt t[4];
+       Int ii[4];
        int i, n, idx, flags, is_global;
 
        rb_scan_args(argc, argv, "1*", &atval, &optval);
@@ -2674,6 +2675,17 @@ s_Parameter_Lookup_sub(int argc, VALUE *argv, int parType, Molecule *mol)
                default: return Qnil;
        }
        s_ScanAtomTypes(atval, n, t);
+       for (i = 0; i < n; i++) {
+               if (t[i] < kAtomTypeMinimum) {
+                       /*  Explicit atom index  */
+                       if (mol == NULL)
+                               rb_raise(rb_eMolbyError, "Explicit atom index (%d) is invalid for global parameters", t[i]);
+                       if (t[i] >= mol->natoms)
+                               rb_raise(rb_eMolbyError, "Atom index (%d) out of range", t[i]);
+                       ii[i] = t[i];
+                       t[i] = ATOM_AT_INDEX(mol->atoms, t[i])->type;
+               } else ii[i] = -1;
+       }
        
        /*  Analyze options  */
        flags = 0;
@@ -2702,7 +2714,7 @@ s_Parameter_Lookup_sub(int argc, VALUE *argv, int parType, Molecule *mol)
                case kBondParType: {
                        BondPar *bp;
                        if (mol != NULL) {
-                               bp = ParameterLookupBondPar(mol->par, t[0], t[1], -1, -1, flags);
+                               bp = ParameterLookupBondPar(mol->par, t[0], t[1], ii[0], ii[1], flags);
                                if (bp != NULL) {
                                        idx = bp - mol->par->bondPars;
                                        break;
@@ -2718,7 +2730,7 @@ s_Parameter_Lookup_sub(int argc, VALUE *argv, int parType, Molecule *mol)
                case kAngleParType: {
                        AnglePar *ap;
                        if (mol != NULL) {
-                               ap = ParameterLookupAnglePar(mol->par, t[0], t[1], t[2], -1, -1, -1, flags);
+                               ap = ParameterLookupAnglePar(mol->par, t[0], t[1], t[2], ii[0], ii[1], ii[2], flags);
                                if (ap != NULL) {
                                        idx = ap - mol->par->anglePars;
                                        break;
@@ -2734,7 +2746,7 @@ s_Parameter_Lookup_sub(int argc, VALUE *argv, int parType, Molecule *mol)
                case kDihedralParType: {
                        TorsionPar *tp;
                        if (mol != NULL) {
-                               tp = ParameterLookupDihedralPar(mol->par, t[0], t[1], t[2], t[3], -1, -1, -1, -1, flags);
+                               tp = ParameterLookupDihedralPar(mol->par, t[0], t[1], t[2], t[3], ii[0], ii[1], ii[2], ii[3], flags);
                                if (tp != NULL) {
                                        idx = tp - mol->par->dihedralPars;
                                        break;
@@ -2750,7 +2762,7 @@ s_Parameter_Lookup_sub(int argc, VALUE *argv, int parType, Molecule *mol)
                case kImproperParType: {
                        TorsionPar *tp;
                        if (mol != NULL) {
-                               tp = ParameterLookupImproperPar(mol->par, t[0], t[1], t[2], t[3], -1, -1, -1, -1, flags);
+                               tp = ParameterLookupImproperPar(mol->par, t[0], t[1], t[2], t[3], ii[0], ii[1], ii[2], ii[3], flags);
                                if (tp != NULL) {
                                        idx = tp - mol->par->improperPars;
                                        break;