Merge branch 'master' of gitlab.com:PCMSolver/pcmsolver; branch 'master' of github.com:PCMSolver/pcmsolver

Conflicts:
	doc/gfx/bi_operators.png
	doc/gfx/interface.png

Author: Roberto Di Remigio

api/pcmsolver.F90

@@ -1,5 +1,5 @@
 module pcmsolver
- 
+
     use, intrinsic :: iso_c_binding
 
     implicit none
@@ -55,12 +55,12 @@ module pcmsolver
     interface pcmsolver_new
         function pcmsolver_new(input_reading, nr_nuclei, charges, coordinates, symmetry_info, host_input) result(context) bind(C)
             import
-            integer(c_int), value :: input_reading
-            integer(c_int), value :: nr_nuclei
-            real(c_double), intent(in) :: charges(*)
-            real(c_double), intent(in) :: coordinates(*)
-            integer(c_int), intent(in) :: symmetry_info(*)
-            type(PCMInput), intent(in) :: host_input 
+            integer(c_int), intent(in), value :: input_reading
+            integer(c_int), intent(in), value :: nr_nuclei
+            real(c_double), intent(in)        :: charges(*)
+            real(c_double), intent(in)        :: coordinates(*)
+            integer(c_int), intent(in)        :: symmetry_info(*)
+            type(PCMInput), intent(in), value :: host_input
             type(c_ptr) :: context
         end function pcmsolver_new
     end interface pcmsolver_new
@@ -145,7 +145,7 @@ function pcmsolver_compute_polarization_energy(context, mep_name, asc_name) resu
             real(c_double) :: energy
         end function pcmsolver_compute_polarization_energy
     end interface pcmsolver_compute_polarization_energy
-    
+
     interface pcmsolver_get_surface_function
         subroutine pcmsolver_get_surface_function(context, f_size, values, name) bind(C)
             import

api/pcmsolver.h

@@ -39,11 +39,11 @@ typedef enum
 void host_writer(const char *);
 
 PCMSOLVER_API pcmsolver_context_t * pcmsolver_new(pcmsolver_reader_t input_reading,
-                                        int nr_nuclei,
-                                        double charges[],
-                                        double coordinates[],
-                                        int symmetry_info[],
-					PCMInput * host_input);
+                                                  int nr_nuclei,
+                                                  double charges[],
+                                                  double coordinates[],
+                                                  int symmetry_info[],
+                                                  PCMInput host_input);
 
 PCMSOLVER_API void pcmsolver_delete(pcmsolver_context_t * context);
 

src/interface/Meddle.cpp

@@ -58,9 +58,9 @@
 #endif
 
 PCMSOLVER_API
-pcmsolver_context_t * pcmsolver_new(pcmsolver_reader_t input_reading, int nr_nuclei, double charges[], double coordinates[], int symmetry_info[], PCMInput * host_input)
+pcmsolver_context_t * pcmsolver_new(pcmsolver_reader_t input_reading, int nr_nuclei, double charges[], double coordinates[], int symmetry_info[], PCMInput host_input)
 {
-    return AS_TYPE(pcmsolver_context_t, new pcm::Meddle(input_reading, nr_nuclei, charges, coordinates, symmetry_info, *host_input));
+    return AS_TYPE(pcmsolver_context_t, new pcm::Meddle(input_reading, nr_nuclei, charges, coordinates, symmetry_info, host_input));
 }
 
 PCMSOLVER_API
@@ -354,7 +354,6 @@ namespace pcm {
     void Meddle::initInput(pcmsolver_reader_t input_reading, int nr_nuclei, double charges[], double coordinates[], int symmetry_info[], const PCMInput & host_input)
     {
         if (input_reading) {
-	    //trim(host_input);
             input_ = Input(host_input);
         } else {
             input_ = Input("@pcmsolver.inp");