update score and gradient color from knn distance

ippisite/ippidb/templates/targetcentric.html

@@ -160,9 +160,7 @@
                     </div>
                         <div class="row text-justify ml-3 mr-3">
                             <div class="col-8 text-wrap">
-                            Gradient colors for table is based on maximum and minimum zscore in the matrix. Zscore is given when you mouseover a cavity name. Be carefull, if its value is greater 
-                            than {{ avg_std|get_zscore_threshold|floatformat:2|intcomma }} (-2 x the standard deviation), 
-                            it should be interpreted with caution.
+                            Gradient colors for table is based on maximum and minimum score in the matrix. Score is given when you mouseover a cavity name.
                             </div>
                             <div class="col-4">
                             <table class="gradiant"><tbody><tr>
@@ -287,7 +285,7 @@
                                     <tr class="collapse out collapseme{{ chaincount }}_{{ cavcount }}" style="background-color:rgb({{ distance.distance|get_color:avg_std }})">
                                         <th class="zui-sticky-col text-nowrap">
                                         
-                                            <a title="{{ distance.distance|get_zscore:avg_std }}" target="_blank" rel="noopener noreferrer" href="{% url 'cavities' %}?pdbsearch={{ distance.cavity2.chain.pdb.code }}">{{ distance.cavity2.chain.pdb.code }}</a>
+                                            <a title="{{ distance.distance|get_zscore:avg_std|floatformat:3|intcomma }}" target="_blank" rel="noopener noreferrer" href="{% url 'cavities' %}?pdbsearch={{ distance.cavity2.chain.pdb.code }}">{{ distance.cavity2.chain.pdb.code }}</a>
                                             / 
                                             <span class="dropdown">
                                             <button class="dropbtn btn-outline-secondary" data-toggle="dropdown" title="uniprot: {{ distance.cavity2.chain.protein.uniprot_id }}">
@@ -352,7 +350,7 @@
                                 {% elif cavity == distance.cavity2 %}
                                     <tr class="collapse out collapseme{{ chaincount }}_{{ cavcount }}" style="background-color:rgb({{ distance.distance|get_color:avg_std }})">
                                         <th class="zui-sticky-col text-nowrap">
-                                            <a title="{{ distance.distance|get_zscore:avg_std }}" target="_blank" rel="noopener noreferrer" href="{% url 'cavities' %}?pdbsearch={{ distance.cavity1.chain.pdb.code }}">{{ distance.cavity1.chain.pdb.code }}</a>
+                                            <a title="{{ distance.distance|get_zscore:avg_std|floatformat:3|intcomma }}" target="_blank" rel="noopener noreferrer" href="{% url 'cavities' %}?pdbsearch={{ distance.cavity1.chain.pdb.code }}">{{ distance.cavity1.chain.pdb.code }}</a>
                                             / 
                                             <span class="dropdown">
                                             <button class="dropbtn btn-outline-secondary" data-toggle="dropdown" title="uniprot:  {{ distance.cavity1.chain.protein.uniprot_id }}">

ippisite/ippidb/templatetags/customtags.py

@@ -235,18 +235,20 @@ def verbose_name(obj, field_name=None):
 
 
 @register.filter
-def get_zscore(distance, avg_std):
+def get_zscore_old(distance, avg_std):
+    # DEPRECATED
     return (distance - avg_std.average) / avg_std.std
 
 
 @register.filter
-def get_color(distance, avg_std):
+def get_color_old(distance, avg_std):
+    # DEPRECATED
     zminimum = np.arctan(float((avg_std.minimum - avg_std.average) / avg_std.std))
     zmaximum = np.arctan(float((avg_std.maximum - avg_std.average) / avg_std.std))
     value = np.arctan(float((distance - avg_std.average) / avg_std.std))
     ratio = 1 - (1 * (value - zminimum) / (zmaximum - zminimum))
     hsl = ratio * 120 / 360
-    rgb_color = colorsys.hls_to_rgb(hsl, 0.6, 0.4)
+    rgb_color = colorsys.hls_to_rgb(hsl, 0.6, 0.3)
     return "{}, {}, {}".format(
         rgb_color[0] * 255, rgb_color[1] * 255, rgb_color[2] * 255
     )
@@ -254,10 +256,36 @@ def get_color(distance, avg_std):
 
 @register.filter
 def get_zscore_threshold(avg_std):
+    # DEPRECATED
     return -2 * avg_std.std
 
 
+@register.filter
+def get_zscore(distance, avg_std):
+    value_max = avg_std.average + (avg_std.average - avg_std.minimum)
+    if distance > value_max:
+        distance = value_max
+    score = (distance - avg_std.minimum) / (value_max - avg_std.minimum)
+    return score
+
+
+@register.filter
+def get_color(distance, avg_std):
+    value_max = avg_std.average + (avg_std.average - avg_std.minimum)
+    if distance > value_max:
+        distance = value_max
+    value = float((distance - avg_std.minimum) / (value_max - avg_std.minimum))
+    ratio = 1 - value
+    hsl = ratio * 120 / 360
+    rgb_color = colorsys.hls_to_rgb(hsl, 0.65, 0.7)
+    return "{}, {}, {}".format(
+        rgb_color[0] * 255, rgb_color[1] * 255, rgb_color[2] * 255
+    )
+
+
 @register.filter
 def make_list(avg_std):
-    step = (avg_std.maximum - avg_std.minimum) / 25
-    return np.arange(avg_std.minimum, avg_std.maximum + step, step)
+    gradient_max = avg_std.average + (avg_std.average - avg_std.minimum)
+    step = (gradient_max - avg_std.minimum) / 25
+
+    return np.arange(avg_std.minimum, gradient_max + step, step)