all double to long double

diff --git a/src/spirals.cpp b/src/spirals.cpp
index d0fbd6241e41239c723602fe5545df9da417c68f..d051facd8aee0e4b6f48f3dcc3057bb1cec29d78 100644 (file)
--- a/src/spirals.cpp
+++ b/src/spirals.cpp
@@ -50,20 +50,20 @@ struct kernel_maxima {
     std::vector< RVec > krnl;
 };
 
-double Fx (double x0, double y0, double z0, double p1, double p2, double p3, std::vector< RVec > x) {
-    double ret = 0;
+long double Fx (long double x0, long double y0, long double z0, long double p1, long double p2, long double p3, std::vector< RVec > x) {
+    long double ret = 0;
     for (int i = 0; i < x.size(); i++) {
         ret +=
-           std::sqrt(pow (p2 * (x[i][2] - z0) - p3 * (x[i][1] - y0), 2) +
-                pow (p3 * (x[i][0] - x0) - p1 * (x[i][2] - z0), 2) +
-                pow (p1 * (x[i][1] - y0) - p2 * (x[i][0] - x0), 2)) /
-           std::sqrt(p1 * p1 + p2 * p2 + p3 * p3);
+           std::sqrt (  pow (p2 * (x[i][2] - z0) - p3 * (x[i][1] - y0), 2) +
+                        pow (p3 * (x[i][0] - x0) - p1 * (x[i][2] - z0), 2) +
+                        pow (p1 * (x[i][1] - y0) - p2 * (x[i][0] - x0), 2)) /
+           std::sqrt (p1 * p1 + p2 * p2 + p3 * p3);
     }
     return ret;
 }
 
-double fx0 (double x0, double y0, double z0, double p1, double p2, double p3, std::vector< RVec > x) {
-    double ret = 0;
+long double fx0 (long double x0, long double y0, long double z0, long double p1, long double p2, long double p3, std::vector< RVec > x) {
+    long double ret = 0;
     for (int i = 0; i < x.size(); i++) {
         ret +=
            (2 * p2 * (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1])) + 2 * p3 * (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2]))) /
@@ -75,8 +75,8 @@ double fx0 (double x0, double y0, double z0, double p1, double p2, double p3, st
     return ret;
 }
 
-double fy0 (double x0, double y0, double z0, double p1, double p2, double p3, std::vector< RVec > x) {
-    double ret = 0;
+long double fy0 (long double x0, long double y0, long double z0, long double p1, long double p2, long double p3, std::vector< RVec > x) {
+    long double ret = 0;
     for (int i = 0; i < x.size(); i++) {
         ret +=
            -(2 * p1 * (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1])) - 2 * p3 * (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2]))) /
@@ -88,8 +88,8 @@ double fy0 (double x0, double y0, double z0, double p1, double p2, double p3, st
     return ret;
 }
 
-double fz0 (double x0, double y0, double z0, double p1, double p2, double p3, std::vector< RVec > x) {
-    double ret = 0;
+long double fz0 (long double x0, long double y0, long double z0, long double p1, long double p2, long double p3, std::vector< RVec > x) {
+    long double ret = 0;
     for (int i = 0; i < x.size(); i++) {
         ret +=
            -(2 * p1 * (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2])) + 2 * p2 * (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2]))) /
@@ -101,8 +101,8 @@ double fz0 (double x0, double y0, double z0, double p1, double p2, double p3, st
     return ret;
 }
 
-double fp1 (double x0, double y0, double z0, double p1, double p2, double p3, std::vector< RVec > x) {
-    double ret = 0;
+long double fp1 (long double x0, long double y0, long double z0, long double p1, long double p2, long double p3, std::vector< RVec > x) {
+    long double ret = 0;
     for (int i = 0; i < x.size(); i++) {
         ret +=
            -(2 * (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1])) * (y0 - x[i][1]) + 2 * (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2])) * (z0 - x[i][2])) /
@@ -118,8 +118,8 @@ double fp1 (double x0, double y0, double z0, double p1, double p2, double p3, st
     return ret;
 }
 
-double fp2 (double x0, double y0, double z0, double p1, double p2, double p3, std::vector< RVec > x) {
-    double ret = 0;
+long double fp2 (long double x0, long double y0, long double z0, long double p1, long double p2, long double p3, std::vector< RVec > x) {
+    long double ret = 0;
     for (int i = 0; i < x.size(); i++) {
         ret +=
            (2 * (p2 * (x0 - x[i][0]) - p1 * (y0 - x[i][1])) * (x0 - x[i][0]) - 2 * (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2])) * (z0 - x[i][2])) /
@@ -135,8 +135,8 @@ double fp2 (double x0, double y0, double z0, double p1, double p2, double p3, st
     return ret;
 }
 
-double fp3 (double x0, double y0, double z0, double p1, double p2, double p3, std::vector< RVec > x) {
-    double ret = 0;
+long double fp3 (long double x0, long double y0, long double z0, long double p1, long double p2, long double p3, std::vector< RVec > x) {
+    long double ret = 0;
     for (int i = 0; i < x.size(); i++) {
         ret +=
            (2 * (p3 * (x0 - x[i][0]) - p1 * (z0 - x[i][2])) * (x0 - x[i][0]) + 2 * (p3 * (y0 - x[i][1]) - p2 * (z0 - x[i][2])) * (y0 - x[i][1])) /
@@ -152,7 +152,7 @@ double fp3 (double x0, double y0, double z0, double p1, double p2, double p3, st
     return ret;
 }
 
-void linear_kernel_search (double &x0, double &y0, double &z0, double &p1, double &p2, double &p3, std::vector< RVec > x, double epsi) {
+void linear_kernel_search (long double &x0, long double &y0, long double &z0, long double &p1, long double &p2, long double &p3, std::vector< RVec > x, long double epsi) {
     long double F = 1, FX = 0, FX0 = 0, FY0 = 0, FZ0 = 0, FP1 = 0, FP2 = 0, FP3 = 0;
     long double L1, L2, L3, L4, L5, L6;
     //int count = 0;
@@ -345,7 +345,7 @@ Spirals::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
     mid[2] /= sel.size();
     rvec_sub(temp.back(), temp.front(), arrow);
 
-    double t1, t2, t3, t4, t5, t6;
+    long double t1, t2, t3, t4, t5, t6;
     t1 = mid[0];
     t2 = mid[1];
     t3 = mid[2];