Merge pull request #239 from peastman/master

Fixes for compilation errors on Visual Studio 2013

libraries/lepton/include/lepton/Operation.h

@@ -40,6 +40,7 @@
 #include <string>
 #include <vector>
 #include <sstream>
+#include <algorithm>
 
 namespace Lepton {
 
@@ -1002,7 +1003,7 @@ public:
            return result;
         }
         else
-            return std::pow(args[0], value);
+        return std::pow(args[0], value);
     }
     ExpressionTreeNode differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const;
     double getValue() const {

libraries/lepton/src/MSVC_erfc.h

-#ifndef LEPTON_MSVC_ERFC_H_
-#define LEPTON_MSVC_ERFC_H_
-
-/*
- * At least up to version 8 (VC++ 2005), Microsoft does not support the
- * standard C99 erf() and erfc() functions. For now we're including these
- * definitions for an MSVC compilation; if these are added later then
- * the #ifdef below should change to compare _MSC_VER with a particular
- * version level.
- */
-
-#ifdef _MSC_VER
-
-
-/***************************
-*   erf.cpp
-*   author:  Steve Strand
-*   written: 29-Jan-04
-***************************/
-
-#include <cmath>
-
-#define M_PI 3.14159265358979323846264338327950288
-
-static const double rel_error= 1E-12;        //calculate 12 significant figures
-//you can adjust rel_error to trade off between accuracy and speed
-//but don't ask for > 15 figures (assuming usual 52 bit mantissa in a double)
-
-static double erfc(double x);
-
-static double erf(double x)
-//erf(x) = 2/sqrt(pi)*integral(exp(-t^2),t,0,x)
-//       = 2/sqrt(pi)*[x - x^3/3 + x^5/5*2! - x^7/7*3! + ...]
-//       = 1-erfc(x)
-{
-    static const double two_sqrtpi=  1.128379167095512574;        // 2/sqrt(pi)
-    if (fabs(x) > 2.2) {
-        return 1.0 - erfc(x);        //use continued fraction when fabs(x) > 2.2
-    }
-    double sum= x, term= x, xsqr= x*x;
-    int j= 1;
-    do {
-        term*= xsqr/j;
-        sum-= term/(2*j+1);
-        ++j;
-        term*= xsqr/j;
-        sum+= term/(2*j+1);
-        ++j;
-    } while (fabs(term)/sum > rel_error);
-    return two_sqrtpi*sum;
-}
-
-
-static double erfc(double x)
-//erfc(x) = 2/sqrt(pi)*integral(exp(-t^2),t,x,inf)
-//        = exp(-x^2)/sqrt(pi) * [1/x+ (1/2)/x+ (2/2)/x+ (3/2)/x+ (4/2)/x+ ...]
-//        = 1-erf(x)
-//expression inside [] is a continued fraction so '+' means add to denominator only
-{
-    static const double one_sqrtpi=  0.564189583547756287;        // 1/sqrt(pi)
-    if (fabs(x) < 2.2) {
-        return 1.0 - erf(x);        //use series when fabs(x) < 2.2
-    }
-    // Don't look for x==0 here!
-    if (x < 0) {               //continued fraction only valid for x>0
-        return 2.0 - erfc(-x);
-    }
-    double a=1, b=x;                //last two convergent numerators
-    double c=x, d=x*x+0.5;          //last two convergent denominators
-    double q1, q2= b/d;             //last two convergents (a/c and b/d)
-    double n= 1.0, t;
-    do {
-        t= a*n+b*x;
-        a= b;
-        b= t;
-        t= c*n+d*x;
-        c= d;
-        d= t;
-        n+= 0.5;
-        q1= q2;
-        q2= b/d;
-      } while (fabs(q1-q2)/q2 > rel_error);
-    return one_sqrtpi*exp(-x*x)*q2;
-}
-
-#endif // _MSC_VER
-
-#endif // LEPTON_MSVC_ERFC_H_
+#ifndef LEPTON_MSVC_ERFC_H_
+#define LEPTON_MSVC_ERFC_H_
+
+/*
+ * Up to version 11 (VC++ 2012), Microsoft does not support the
+ * standard C99 erf() and erfc() functions so we have to fake them here. 
+ * These were added in version 12 (VC++ 2013), which sets _MSC_VER=1800
+ * (VC11 has _MSC_VER=1700).
+ */
+
+#if defined(_MSC_VER) 
+#define M_PI 3.14159265358979323846264338327950288
+
+#if _MSC_VER <= 1700 // 1700 is VC11, 1800 is VC12 
+/***************************
+*   erf.cpp
+*   author:  Steve Strand
+*   written: 29-Jan-04
+***************************/
+
+#include <cmath>
+
+static const double rel_error= 1E-12;        //calculate 12 significant figures
+//you can adjust rel_error to trade off between accuracy and speed
+//but don't ask for > 15 figures (assuming usual 52 bit mantissa in a double)
+
+static double erfc(double x);
+
+static double erf(double x)
+//erf(x) = 2/sqrt(pi)*integral(exp(-t^2),t,0,x)
+//       = 2/sqrt(pi)*[x - x^3/3 + x^5/5*2! - x^7/7*3! + ...]
+//       = 1-erfc(x)
+{
+    static const double two_sqrtpi=  1.128379167095512574;        // 2/sqrt(pi)
+    if (fabs(x) > 2.2) {
+        return 1.0 - erfc(x);        //use continued fraction when fabs(x) > 2.2
+    }
+    double sum= x, term= x, xsqr= x*x;
+    int j= 1;
+    do {
+        term*= xsqr/j;
+        sum-= term/(2*j+1);
+        ++j;
+        term*= xsqr/j;
+        sum+= term/(2*j+1);
+        ++j;
+    } while (fabs(term)/sum > rel_error);
+    return two_sqrtpi*sum;
+}
+
+
+static double erfc(double x)
+//erfc(x) = 2/sqrt(pi)*integral(exp(-t^2),t,x,inf)
+//        = exp(-x^2)/sqrt(pi) * [1/x+ (1/2)/x+ (2/2)/x+ (3/2)/x+ (4/2)/x+ ...]
+//        = 1-erf(x)
+//expression inside [] is a continued fraction so '+' means add to denominator only
+{
+    static const double one_sqrtpi=  0.564189583547756287;        // 1/sqrt(pi)
+    if (fabs(x) < 2.2) {
+        return 1.0 - erf(x);        //use series when fabs(x) < 2.2
+    }
+    // Don't look for x==0 here!
+    if (x < 0) {               //continued fraction only valid for x>0
+        return 2.0 - erfc(-x);
+    }
+    double a=1, b=x;                //last two convergent numerators
+    double c=x, d=x*x+0.5;          //last two convergent denominators
+    double q1, q2= b/d;             //last two convergents (a/c and b/d)
+    double n= 1.0, t;
+    do {
+        t= a*n+b*x;
+        a= b;
+        b= t;
+        t= c*n+d*x;
+        c= d;
+        d= t;
+        n+= 0.5;
+        q1= q2;
+        q2= b/d;
+      } while (fabs(q1-q2)/q2 > rel_error);
+    return one_sqrtpi*exp(-x*x)*q2;
+}
+
+#endif // _MSC_VER <= 1700
+#endif // _MSC_VER
+
+#endif // LEPTON_MSVC_ERFC_H_

openmmapi/include/openmm/internal/MSVC_erfc.h

-#ifndef OPENMM_MSVC_ERFC_H_
+#ifndef OPENMM_MSVC_ERFC_H_
 #define OPENMM_MSVC_ERFC_H_
 
 /*
- * At least up to version 8 (VC++ 2005), Microsoft does not support the
- * standard C99 erf() and erfc() functions. For now we're including these
- * definitions for an MSVC compilation; if these are added later then
- * the #ifdef below should change to compare _MSC_VER with a particular
- * version level.
+ * Up to version 11 (VC++ 2012), Microsoft does not support the
+ * standard C99 erf() and erfc() functions so we have to fake them here. 
+ * These were added in version 12 (VC++ 2013), which sets _MSC_VER=1800
+ * (VC11 has _MSC_VER=1700).
  */
 
-#ifdef _MSC_VER
-
+#if defined(_MSC_VER) 
+#define M_PI 3.14159265358979323846264338327950288
 
+#if _MSC_VER <= 1700 // 1700 is VC11, 1800 is VC12 
 /***************************
 *   erf.cpp
 *   author:  Steve Strand
@@ -81,6 +81,7 @@ static double erfc(double x)
     return one_sqrtpi*exp(-x*x)*q2;
 }
 
+#endif // _MSC_VER <= 1700
 #endif // _MSC_VER
 
 #endif // OPENMM_MSVC_ERFC_H_