(da957fdb) · Commits · 郑智淋 / lammps

src/variable.cpp

+15 −9

Original line number	Diff line number	Diff line
		@@ -42,7 +42,7 @@ enum{INDEX,LOOP,EQUAL,WORLD,UNIVERSE,ULOOP,ATOM};
		enum{ARG,OP};
		enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,UNARY,
		SQRT,EXP,LN,LOG,SIN,COS,TAN,ASIN,ACOS,ATAN,
		CEIL,FLOOR,ROUND,VALUE,ATOMARRAY,TYPEARRAY};
		CEIL,FLOOR,ROUND,VALUE,ATOMARRAY,TYPEARRAY,INTARRAY};

		/* ---------------------------------------------------------------------- */

		@@ -1160,6 +1160,7 @@ double Variable::eval_tree(Tree *tree, int i)
		if (tree->type == VALUE) return tree->value;
		if (tree->type == ATOMARRAY) return tree->array[i*tree->nstride];
		if (tree->type == TYPEARRAY) return tree->array[atom->type[i]];
		if (tree->type == INTARRAY) return tree->iarray[i*tree->nstride];

		if (tree->type == ADD)
		return eval_tree(tree->left,i) + eval_tree(tree->right,i);
		@@ -1595,7 +1596,7 @@ int Variable::region_function(char *id)
		flag = 1 -> vector is a per-atom compute or fix quantity with nstride
		id = positive global ID of atom, converted to local index
		push result onto tree or arg stack
		customize by adding an atom vector: mass,x,y,z,vx,vy,vz,fx,fy,fz
		customize by adding an atom vector: mass,type,x,y,z,vx,vy,vz,fx,fy,fz
		------------------------------------------------------------------------- */

		void Variable::peratom2global(int flag, char *word,
		@@ -1613,9 +1614,10 @@ void Variable::peratom2global(int flag, char *word,

		if (flag == 0) {
		if (strcmp(word,"mass") == 0) {
		if (atom->mass) mine = atom->mass[atom->type[index]];
		else mine = atom->rmass[index];
		if (atom->rmass) mine = atom->rmass[index];
		else mine = atom->mass[atom->type[index]];
		}
		else if (strcmp(word,"type") == 0) mine = atom->type[index];
		else if (strcmp(word,"x") == 0) mine = atom->x[index][0];
		else if (strcmp(word,"y") == 0) mine = atom->x[index][1];
		else if (strcmp(word,"z") == 0) mine = atom->x[index][2];
		@@ -1648,7 +1650,7 @@ void Variable::peratom2global(int flag, char *word,
		process an atom vector in formula
		push result onto tree
		word = atom vector
		customize by adding an atom vector: mass,x,y,z,vx,vy,vz,fx,fy,fz
		customize by adding an atom vector: mass,type,x,y,z,vx,vy,vz,fx,fy,fz
		------------------------------------------------------------------------- */

		void Variable::atom_vector(char word, Tree *tree,
		@@ -1664,13 +1666,17 @@ void Variable::atom_vector(char word, Tree *tree,
		treestack[ntreestack++] = newtree;

		if (strcmp(word,"mass") == 0) {
		if (atom->mass) {
		newtree->type = TYPEARRAY;
		newtree->array = atom->mass;
		} else {
		if (atom->rmass) {
		newtree->nstride = 1;
		newtree->array = atom->rmass;
		} else {
		newtree->type = TYPEARRAY;
		newtree->array = atom->mass;
		}
		} else if (strcmp(word,"type") == 0) {
		newtree->type = INTARRAY;
		newtree->nstride = 1;
		newtree->iarray = atom->type;
		}
		else if (strcmp(word,"x") == 0) newtree->array = &atom->x[0][0];
		else if (strcmp(word,"y") == 0) newtree->array = &atom->x[0][1];

src/variable.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -46,6 +46,7 @@ class Variable : protected Pointers {
		struct Tree { // parse tree for atom-style variables
		double value;
		double *array;
		int *iarray;
		int nstride;
		int type;
		Tree left,right;

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