(e73bae65) · Commits · 郑智淋 / lammps

src/variable.cpp

+78 −5

Original line number	Diff line number	Diff line
		@@ -40,7 +40,8 @@ using namespace LAMMPS_NS;
		enum{INDEX,LOOP,EQUAL,WORLD,UNIVERSE,ULOOP,ATOM};
		enum{ARG,OP};
		enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,UNARY,
		SQRT,EXP,LN,CEIL,FLOOR,ROUND,VALUE,ATOMARRAY,TYPEARRAY};
		SQRT,EXP,LN,LOG,SIN,COS,TAN,ASIN,ACOS,ATAN,
		CEIL,FLOOR,ROUND,VALUE,ATOMARRAY,TYPEARRAY};

		#define INVOKED_SCALAR 1 // same as in computes
		#define INVOKED_VECTOR 2
		@@ -500,7 +501,9 @@ void Variable::copy(int narg, char from, char to)
		string is a equal-style or atom-style formula containing one or more items:
		number = 0.0, -5.45, 2.8e-4, ...
		thermo keyword = ke, vol, atoms, ...
		math operation = (),-x,x+y,x-y,x*y,x/y,x^y,sqrt(x),exp(x),ln(x)
		math operation = (),-x,x+y,x-y,x*y,x/y,x^y,
		sqrt(x),exp(x),ln(x),log(x),
		sin(x),cos(x),tan(x),asin(x),acos(x),atan(x)
		group function = count(group), mass(group), xcm(group,x), ...
		atom value = x[123], y[3], vx[34], ...
		atom vector = x[], y[], vx[], ...
		@@ -1076,6 +1079,10 @@ double Variable::evaluate(char str, Tree *tree)
		}
		}

		/* ----------------------------------------------------------------------
		process an evaulation tree
		customize by adding a math function:
		sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan()
		/* ---------------------------------------------------------------------- */

		double Variable::eval_tree(Tree *tree, int i)
		@@ -1115,6 +1122,34 @@ double Variable::eval_tree(Tree *tree, int i)
		if (arg <= 0.0) error->all("Log of zero/negative in variable formula");
		return log(arg);
		}
		if (tree->type == LOG) {
		double arg = eval_tree(tree->left,i);
		if (arg <= 0.0) error->all("Log of zero/negative in variable formula");
		return log10(arg);
		}

		if (tree->type == SIN)
		return sin(eval_tree(tree->left,i));
		if (tree->type == COS)
		return cos(eval_tree(tree->left,i));
		if (tree->type == TAN)
		return tan(eval_tree(tree->left,i));

		if (tree->type == ASIN) {
		double arg = eval_tree(tree->left,i);
		if (arg < -1.0 \|\| arg > 1.0)
		error->all("Arcsin of invalid value in variable formula");
		return asin(arg);
		}
		if (tree->type == ACOS) {
		double arg = eval_tree(tree->left,i);
		if (arg < -1.0 \|\| arg > 1.0)
		error->all("Arccos of invalid value in variable formula");
		return acos(arg);
		}
		if (tree->type == ATAN)
		return atan(eval_tree(tree->left,i));

		if (tree->type == CEIL)
		return ceil(eval_tree(tree->left,i));
		if (tree->type == FLOOR)
		@@ -1204,7 +1239,8 @@ int Variable::int_between_brackets(char *str, int i, int &index, int emptyflag)
		word = math function
		contents = str bewteen parentheses
		return 0 if not a match, 1 if successfully processed
		customize by adding a math function: sqrt(),exp(),log()
		customize by adding a math function in 2 places:
		sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan()
		------------------------------------------------------------------------- */

		int Variable::math_function(char word, char contents, Tree **tree,
		@@ -1213,7 +1249,11 @@ int Variable::math_function(char word, char contents, Tree **tree,
		{
		// word not a match to any math function

		if (strcmp(word,"sqrt") && strcmp(word,"exp") && strcmp(word,"ln") &&
		if (strcmp(word,"sqrt") && strcmp(word,"exp") &&
		strcmp(word,"ln") && strcmp(word,"log") &&
		strcmp(word,"sin") && strcmp(word,"cos") &&
		strcmp(word,"tan") && strcmp(word,"asin") &&
		strcmp(word,"acos") && strcmp(word,"atan") &&
		strcmp(word,"ceil") && strcmp(word,"floor") && strcmp(word,"round"))
		return 0;

		@@ -1239,13 +1279,46 @@ int Variable::math_function(char word, char contents, Tree **tree,
		} else if (strcmp(word,"exp") == 0) {
		if (tree) newtree->type = EXP;
		else argstack[nargstack++] = exp(value);

		} else if (strcmp(word,"ln") == 0) {
		if (tree) newtree->type = LN;
		else {
		if (value <= 0.0) error->all("Log of zero/negative in variable formula");
		argstack[nargstack++] = log(value);
		}
		} else if (strcmp(word,"log") == 0) {
		if (tree) newtree->type = LOG;
		else {
		if (value <= 0.0) error->all("Log of zero/negative in variable formula");
		argstack[nargstack++] = log10(value);
		}

		} else if (strcmp(word,"sin") == 0) {
		if (tree) newtree->type = SIN;
		else argstack[nargstack++] = sin(value);
		} else if (strcmp(word,"cos") == 0) {
		if (tree) newtree->type = COS;
		else argstack[nargstack++] = cos(value);
		} else if (strcmp(word,"tan") == 0) {
		if (tree) newtree->type = TAN;
		else argstack[nargstack++] = tan(value);

		} else if (strcmp(word,"asin") == 0) {
		if (tree) newtree->type = ASIN;
		else {
		if (value < -1.0 \|\| value > 1.0)
		error->all("Arcsin of invalid value in variable formula");
		argstack[nargstack++] = asin(value);
		}
		} else if (strcmp(word,"acos") == 0) {
		if (tree) newtree->type = ACOS;
		else {
		if (value < -1.0 \|\| value > 1.0)
		error->all("Arccos of invalid value in variable formula");
		argstack[nargstack++] = acos(value);
		}
		} else if (strcmp(word,"atan") == 0) {
		if (tree) newtree->type = ATAN;
		else argstack[nargstack++] = atan(value);

		} else if (strcmp(word,"ceil") == 0) {
		if (tree) newtree->type = CEIL;

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